Molecule SMILES: N1C2C3OC4C=CC2C134
Rotational constants A, B, C (GHz): 2.65635, 1.92779, 1.32312
Dipole moment mu (Debye): 3.0938
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 954.3419
Zero-point vibrational energy (Hartree): 0.126416
Internal energy at 0 K (Hartree): -400.666597
Internal energy at 298.15 K (Hartree): -400.659538
Enthalpy at 298.15 K (Hartree): -400.658593
Free energy at 298.15 K (Hartree): -400.698348
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1624.521654578
Atomization energy at 298.15 K (kcal/mol): -1634.313305014
Atomization enthalpy at 298.15 K (kcal/mol): -1643.202597508
Atomization free energy at 298.15 K (kcal/mol): -1514.939130399