Molecule SMILES: Cc1c(onn1)C=O
Rotational constants A, B, C (GHz): 3.5219, 1.91991, 1.2522
Dipole moment mu (Debye): 4.1637
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 885.1792
Zero-point vibrational energy (Hartree): 0.082387
Internal energy at 0 K (Hartree): -414.647139
Internal energy at 298.15 K (Hartree): -414.639993
Enthalpy at 298.15 K (Hartree): -414.639048
Free energy at 298.15 K (Hartree): -414.679071
Heat capacity at 298.15 K (cal/mol K): 24.45
Atomization energy at 0 K (kcal/mol): -1231.222231211
Atomization energy at 298.15 K (kcal/mol): -1237.403194861
Atomization enthalpy at 298.15 K (kcal/mol): -1243.921130844
Atomization free energy at 298.15 K (kcal/mol): -1150.3727166331