Molecule SMILES: c1c(non1)CO
Rotational constants A, B, C (GHz): 7.64579, 1.97678, 1.61472
Dipole moment mu (Debye): 4.3064
Isotropic polarizability alpha (Bohr^3): 47.81
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 700.1319
Zero-point vibrational energy (Hartree): 0.078554
Internal energy at 0 K (Hartree): -376.521083
Internal energy at 298.15 K (Hartree): -376.514924
Enthalpy at 298.15 K (Hartree): -376.51398
Free energy at 298.15 K (Hartree): -376.551913
Heat capacity at 298.15 K (cal/mol K): 20.953
Atomization energy at 0 K (kcal/mol): -1055.969007655
Atomization energy at 298.15 K (kcal/mol): -1061.880142435
Atomization enthalpy at 298.15 K (kcal/mol): -1067.806337431
Atomization free energy at 298.15 K (kcal/mol): -983.555096564