Molecule SMILES: c1c(non1)OC=O
Rotational constants A, B, C (GHz): 8.40997, 1.22404, 1.07841
Dipole moment mu (Debye): 1.5072
Isotropic polarizability alpha (Bohr^3): 50.63
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 964.7808
Zero-point vibrational energy (Hartree): 0.059711
Internal energy at 0 K (Hartree): -450.561793
Internal energy at 298.15 K (Hartree): -450.555422
Enthalpy at 298.15 K (Hartree): -450.554478
Free energy at 298.15 K (Hartree): -450.593229
Heat capacity at 298.15 K (cal/mol K): 21.524
Atomization energy at 0 K (kcal/mol): -1041.3336152481
Atomization energy at 298.15 K (kcal/mol): -1046.223165376
Atomization enthalpy at 298.15 K (kcal/mol): -1051.555736858
Atomization free energy at 298.15 K (kcal/mol): -973.287794306