Molecule SMILES: O=C1C2C3CC(N23)C1=O
Rotational constants A, B, C (GHz): 2.8308, 1.92709, 1.3818
Dipole moment mu (Debye): 4.3817
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 895.4211
Zero-point vibrational energy (Hartree): 0.102197
Internal energy at 0 K (Hartree): -436.667036
Internal energy at 298.15 K (Hartree): -436.660509
Enthalpy at 298.15 K (Hartree): -436.659565
Free energy at 298.15 K (Hartree): -436.698062
Heat capacity at 298.15 K (cal/mol K): 25.382
Atomization energy at 0 K (kcal/mol): -1488.4638981801
Atomization energy at 298.15 K (kcal/mol): -1496.8116504071
Atomization enthalpy at 298.15 K (kcal/mol): -1504.5155784
Atomization free energy at 298.15 K (kcal/mol): -1391.541368076