Molecule SMILES: CC1N=CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.42227, 1.8327, 1.26678
Dipole moment mu (Debye): 2.0948
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1010.9788
Zero-point vibrational energy (Hartree): 0.136776
Internal energy at 0 K (Hartree): -418.003308
Internal energy at 298.15 K (Hartree): -417.995458
Enthalpy at 298.15 K (Hartree): -417.994514
Free energy at 298.15 K (Hartree): -418.036213
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1686.864046219
Atomization energy at 298.15 K (kcal/mol): -1697.047262271
Atomization enthalpy at 298.15 K (kcal/mol): -1706.530178279
Atomization free energy at 298.15 K (kcal/mol): -1571.012079621