Molecule SMILES: CN=COC1C(C)C1C
Rotational constants A, B, C (GHz): 3.20783, 0.83231, 0.76892
Dipole moment mu (Debye): 2.6493
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1628.4464
Zero-point vibrational energy (Hartree): 0.191379
Internal energy at 0 K (Hartree): -404.332969
Internal energy at 298.15 K (Hartree): -404.322176
Enthalpy at 298.15 K (Hartree): -404.321232
Free energy at 298.15 K (Hartree): -404.369547
Heat capacity at 298.15 K (cal/mol K): 38.002
Atomization energy at 0 K (kcal/mol): -2041.648222184
Atomization energy at 298.15 K (kcal/mol): -2054.428070478
Atomization enthalpy at 298.15 K (kcal/mol): -2066.875966511
Atomization free energy at 298.15 K (kcal/mol): -1894.981798632