Molecule SMILES: c1c(non1)C=O
Rotational constants A, B, C (GHz): 8.85257, 2.02919, 1.6508
Dipole moment mu (Debye): 3.5481
Isotropic polarizability alpha (Bohr^3): 46.38
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 657.1967
Zero-point vibrational energy (Hartree): 0.054908
Internal energy at 0 K (Hartree): -375.328197
Internal energy at 298.15 K (Hartree): -375.322761
Enthalpy at 298.15 K (Hartree): -375.321817
Free energy at 298.15 K (Hartree): -375.357852
Heat capacity at 298.15 K (cal/mol K): 18.263
Atomization energy at 0 K (kcal/mol): -935.273926595
Atomization energy at 298.15 K (kcal/mol): -939.861644894
Atomization enthalpy at 298.15 K (kcal/mol): -944.60184788
Atomization free energy at 298.15 K (kcal/mol): -875.493654201