Molecule SMILES: N=C1OCC(=C1)N1CC1
Rotational constants A, B, C (GHz): 4.58748, 1.03288, 0.88116
Dipole moment mu (Debye): 4.6681
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1290.3915
Zero-point vibrational energy (Hartree): 0.137388
Internal energy at 0 K (Hartree): -418.000828
Internal energy at 298.15 K (Hartree): -417.993058
Enthalpy at 298.15 K (Hartree): -417.992114
Free energy at 298.15 K (Hartree): -418.033528
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1685.3078238991
Atomization energy at 298.15 K (kcal/mol): -1695.541240671
Atomization enthalpy at 298.15 K (kcal/mol): -1705.024156679
Atomization free energy at 298.15 K (kcal/mol): -1569.327217956