Molecule SMILES: O=C1CC2CC1NC2=O
Rotational constants A, B, C (GHz): 3.00438, 1.48401, 1.47199
Dipole moment mu (Debye): 2.6913
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 950.3033
Zero-point vibrational energy (Hartree): 0.127113
Internal energy at 0 K (Hartree): -437.949976
Internal energy at 298.15 K (Hartree): -437.943194
Enthalpy at 298.15 K (Hartree): -437.94225
Free energy at 298.15 K (Hartree): -437.981159
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1665.6686747261
Atomization energy at 298.15 K (kcal/mol): -1675.6335176461
Atomization enthalpy at 298.15 K (kcal/mol): -1684.523437649
Atomization free energy at 298.15 K (kcal/mol): -1555.473701763