Molecule SMILES: c1c(=O)[nH]cnc1O
Rotational constants A, B, C (GHz): 4.19008, 1.89842, 1.30649
Dipole moment mu (Debye): 3.922
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 838.593
Zero-point vibrational energy (Hartree): 0.0869
Internal energy at 0 K (Hartree): -414.741254
Internal energy at 298.15 K (Hartree): -414.73518
Enthalpy at 298.15 K (Hartree): -414.734236
Free energy at 298.15 K (Hartree): -414.771472
Heat capacity at 298.15 K (cal/mol K): 23.252
Atomization energy at 0 K (kcal/mol): -1290.2802407461
Atomization energy at 298.15 K (kcal/mol): -1297.133894044
Atomization enthalpy at 298.15 K (kcal/mol): -1303.652457536
Atomization free energy at 298.15 K (kcal/mol): -1208.3551757421