Molecule SMILES: COC=NCC1CC1C
Rotational constants A, B, C (GHz): 2.91336, 0.82292, 0.73569
Dipole moment mu (Debye): 2.9674
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1655.2246
Zero-point vibrational energy (Hartree): 0.192237
Internal energy at 0 K (Hartree): -404.32639
Internal energy at 298.15 K (Hartree): -404.315767
Enthalpy at 298.15 K (Hartree): -404.314823
Free energy at 298.15 K (Hartree): -404.363317
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -2037.519840473
Atomization energy at 298.15 K (kcal/mol): -2050.406365297
Atomization enthalpy at 298.15 K (kcal/mol): -2062.85426133
Atomization free energy at 298.15 K (kcal/mol): -1891.072417562