Molecule SMILES: N=CN1CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.84295, 1.14039, 0.95109
Dipole moment mu (Debye): 5.2395
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1235.1529
Zero-point vibrational energy (Hartree): 0.136188
Internal energy at 0 K (Hartree): -418.012521
Internal energy at 298.15 K (Hartree): -418.004079
Enthalpy at 298.15 K (Hartree): -418.003135
Free energy at 298.15 K (Hartree): -418.046049
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1692.645286636
Atomization energy at 298.15 K (kcal/mol): -1702.45701736
Atomization enthalpy at 298.15 K (kcal/mol): -1711.939933368
Atomization free energy at 298.15 K (kcal/mol): -1577.184258145