Molecule SMILES: N=CN1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.86787, 1.46955, 1.10559
Dipole moment mu (Debye): 5.3278
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1104.9498
Zero-point vibrational energy (Hartree): 0.137072
Internal energy at 0 K (Hartree): -418.011702
Internal energy at 298.15 K (Hartree): -418.003765
Enthalpy at 298.15 K (Hartree): -418.002821
Free energy at 298.15 K (Hartree): -418.044732
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1692.131356765
Atomization energy at 298.15 K (kcal/mol): -1702.259979534
Atomization enthalpy at 298.15 K (kcal/mol): -1711.742895542
Atomization free energy at 298.15 K (kcal/mol): -1576.357828792