Molecule SMILES: CCn1c(=O)onn1
Rotational constants A, B, C (GHz): 3.51752, 1.94315, 1.36403
Dipole moment mu (Debye): 3.7051
Isotropic polarizability alpha (Bohr^3): 55.83
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 868.1478
Zero-point vibrational energy (Hartree): 0.09514
Internal energy at 0 K (Hartree): -431.904856
Internal energy at 298.15 K (Hartree): -431.897659
Enthalpy at 298.15 K (Hartree): -431.896714
Free energy at 298.15 K (Hartree): -431.937347
Heat capacity at 298.15 K (cal/mol K): 24.917
Atomization energy at 0 K (kcal/mol): -1243.995176906
Atomization energy at 298.15 K (kcal/mol): -1251.032062832
Atomization enthalpy at 298.15 K (kcal/mol): -1258.14299482
Atomization free energy at 298.15 K (kcal/mol): -1156.502852054