Molecule SMILES: c1c2c([nH]c1O)CC=C2
Rotational constants A, B, C (GHz): 4.99481, 1.22313, 0.98853
Dipole moment mu (Debye): 1.2998
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1137.0937
Zero-point vibrational energy (Hartree): 0.126231
Internal energy at 0 K (Hartree): -400.785119
Internal energy at 298.15 K (Hartree): -400.777628
Enthalpy at 298.15 K (Hartree): -400.776684
Free energy at 298.15 K (Hartree): -400.816732
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1698.8952762761
Atomization energy at 298.15 K (kcal/mol): -1708.4158428241
Atomization enthalpy at 298.15 K (kcal/mol): -1717.305762827
Atomization free energy at 298.15 K (kcal/mol): -1589.2261558551