Molecule SMILES: CC1CN=COC1C
Rotational constants A, B, C (GHz): 2.90989, 2.0837, 1.50264
Dipole moment mu (Debye): 2.3569
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 910.5763
Zero-point vibrational energy (Hartree): 0.166771
Internal energy at 0 K (Hartree): -365.087169
Internal energy at 298.15 K (Hartree): -365.079272
Enthalpy at 298.15 K (Hartree): -365.078328
Free energy at 298.15 K (Hartree): -365.119046
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1791.597180846
Atomization energy at 298.15 K (kcal/mol): -1803.528009463
Atomization enthalpy at 298.15 K (kcal/mol): -1814.19754499
Atomization free energy at 298.15 K (kcal/mol): -1664.478917662