Molecule SMILES: COC=NC1CC1
Rotational constants A, B, C (GHz): 12.55772, 1.05151, 1.04482
Dipole moment mu (Debye): 2.7958
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1146.2956
Zero-point vibrational energy (Hartree): 0.135415
Internal energy at 0 K (Hartree): -325.753541
Internal energy at 298.15 K (Hartree): -325.745664
Enthalpy at 298.15 K (Hartree): -325.744719
Free energy at 298.15 K (Hartree): -325.786356
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1486.433279056
Atomization energy at 298.15 K (kcal/mol): -1495.710372112
Atomization enthalpy at 298.15 K (kcal/mol): -1504.600919624
Atomization free energy at 298.15 K (kcal/mol): -1382.401699491