Molecule SMILES: COC=NCC1CC1
Rotational constants A, B, C (GHz): 4.8094, 0.95046, 0.8342
Dipole moment mu (Debye): 2.9426
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1397.2934
Zero-point vibrational energy (Hartree): 0.16414
Internal energy at 0 K (Hartree): -365.036685
Internal energy at 298.15 K (Hartree): -365.0275
Enthalpy at 298.15 K (Hartree): -365.026556
Free energy at 298.15 K (Hartree): -365.071633
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1759.91801649
Atomization energy at 298.15 K (kcal/mol): -1771.040613515
Atomization enthalpy at 298.15 K (kcal/mol): -1781.710149042
Atomization free energy at 298.15 K (kcal/mol): -1634.726833445