Molecule SMILES: CN=COC1CC1
Rotational constants A, B, C (GHz): 10.54475, 1.16543, 1.10973
Dipole moment mu (Debye): 2.8404
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1080.8004
Zero-point vibrational energy (Hartree): 0.135256
Internal energy at 0 K (Hartree): -325.752207
Internal energy at 298.15 K (Hartree): -325.744458
Enthalpy at 298.15 K (Hartree): -325.743513
Free energy at 298.15 K (Hartree): -325.7847
Heat capacity at 298.15 K (cal/mol K): 27.016
Atomization energy at 0 K (kcal/mol): -1485.59618205
Atomization energy at 298.15 K (kcal/mol): -1494.953596258
Atomization enthalpy at 298.15 K (kcal/mol): -1503.84414377
Atomization free energy at 298.15 K (kcal/mol): -1381.362544587