Molecule SMILES: ON=C1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 5.73492, 0.77772, 0.7095
Dipole moment mu (Debye): 1.7252
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1566.4154
Zero-point vibrational energy (Hartree): 0.158085
Internal energy at 0 K (Hartree): -419.118654
Internal energy at 298.15 K (Hartree): -419.109816
Enthalpy at 298.15 K (Hartree): -419.108872
Free energy at 298.15 K (Hartree): -419.152913
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1758.902079419
Atomization energy at 298.15 K (kcal/mol): -1770.242422067
Atomization enthalpy at 298.15 K (kcal/mol): -1780.911330085
Atomization free energy at 298.15 K (kcal/mol): -1630.5287982351