Molecule SMILES: CC1CN=COC1(C)C
Rotational constants A, B, C (GHz): 2.12007, 1.74566, 1.24264
Dipole moment mu (Debye): 2.4378
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1123.8205
Zero-point vibrational energy (Hartree): 0.194066
Internal energy at 0 K (Hartree): -404.379997
Internal energy at 298.15 K (Hartree): -404.370663
Enthalpy at 298.15 K (Hartree): -404.369719
Free energy at 298.15 K (Hartree): -404.413357
Heat capacity at 298.15 K (cal/mol K): 36.2
Atomization energy at 0 K (kcal/mol): -2071.158715436
Atomization energy at 298.15 K (kcal/mol): -2084.854099361
Atomization enthalpy at 298.15 K (kcal/mol): -2097.301995394
Atomization free energy at 298.15 K (kcal/mol): -1922.472967922