Molecule SMILES: c1c(c2c([nH]1)CCC2)O
Rotational constants A, B, C (GHz): 3.01866, 1.51313, 1.03104
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1132.501
Zero-point vibrational energy (Hartree): 0.150452
Internal energy at 0 K (Hartree): -401.988039
Internal energy at 298.15 K (Hartree): -401.980066
Enthalpy at 298.15 K (Hartree): -401.979121
Free energy at 298.15 K (Hartree): -402.02028
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1825.886782642
Atomization energy at 298.15 K (kcal/mol): -1836.8819953401
Atomization enthalpy at 298.15 K (kcal/mol): -1846.957279844
Atomization free energy at 298.15 K (kcal/mol): -1703.240776101