Molecule SMILES: CC1CC2CN=COC12
Rotational constants A, B, C (GHz): 2.95326, 1.53425, 1.21971
Dipole moment mu (Debye): 2.28
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1082.9599
Zero-point vibrational energy (Hartree): 0.173208
Internal energy at 0 K (Hartree): -403.156312
Internal energy at 298.15 K (Hartree): -403.14837
Enthalpy at 298.15 K (Hartree): -403.147425
Free energy at 298.15 K (Hartree): -403.188889
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1931.1369846851
Atomization energy at 298.15 K (kcal/mol): -1943.9287556501
Atomization enthalpy at 298.15 K (kcal/mol): -1955.190032164
Atomization free energy at 298.15 K (kcal/mol): -1795.3308593961