Molecule SMILES: CC1C(CC=O)N1C=O
Rotational constants A, B, C (GHz): 2.39075, 1.14051, 0.91414
Dipole moment mu (Debye): 4.7172
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1310.6648
Zero-point vibrational energy (Hartree): 0.144595
Internal energy at 0 K (Hartree): -439.08674
Internal energy at 298.15 K (Hartree): -439.076977
Enthalpy at 298.15 K (Hartree): -439.076033
Free energy at 298.15 K (Hartree): -439.122687
Heat capacity at 298.15 K (cal/mol K): 33.498
Atomization energy at 0 K (kcal/mol): -1751.1466956881
Atomization energy at 298.15 K (kcal/mol): -1761.0180397671
Atomization enthalpy at 298.15 K (kcal/mol): -1771.09395178
Atomization free energy at 298.15 K (kcal/mol): -1630.570213829