Molecule SMILES: CC1CC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.60028, 1.26889, 1.07552
Dipole moment mu (Debye): 1.8505
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1169.7646
Zero-point vibrational energy (Hartree): 0.173988
Internal energy at 0 K (Hartree): -403.188948
Internal energy at 298.15 K (Hartree): -403.181268
Enthalpy at 298.15 K (Hartree): -403.180324
Free energy at 298.15 K (Hartree): -403.221288
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1951.616368409
Atomization energy at 298.15 K (kcal/mol): -1964.572546732
Atomization enthalpy at 298.15 K (kcal/mol): -1975.834450755
Atomization free energy at 298.15 K (kcal/mol): -1815.6615234871