Molecule SMILES: CC1CN=COC2CC12
Rotational constants A, B, C (GHz): 2.21538, 1.91314, 1.36421
Dipole moment mu (Debye): 2.0891
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1024.6991
Zero-point vibrational energy (Hartree): 0.172582
Internal energy at 0 K (Hartree): -403.136397
Internal energy at 298.15 K (Hartree): -403.128349
Enthalpy at 298.15 K (Hartree): -403.127405
Free energy at 298.15 K (Hartree): -403.168622
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1918.64014295
Atomization energy at 298.15 K (kcal/mol): -1931.3653979611
Atomization enthalpy at 298.15 K (kcal/mol): -1942.627301984
Atomization free energy at 298.15 K (kcal/mol): -1782.6131344931