Molecule SMILES: C1CN=C(C1=O)N2CC2
Rotational constants A, B, C (GHz): 3.04605, 1.42535, 1.02174
Dipole moment mu (Debye): 1.5543
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1151.1087
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -418.011582
Internal energy at 298.15 K (Hartree): -418.003567
Enthalpy at 298.15 K (Hartree): -418.002622
Free energy at 298.15 K (Hartree): -418.044828
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1692.056055685
Atomization energy at 298.15 K (kcal/mol): -1702.135732752
Atomization enthalpy at 298.15 K (kcal/mol): -1711.618021251
Atomization free energy at 298.15 K (kcal/mol): -1576.418069656