Molecule SMILES: CN=COC1(C)CC1C
Rotational constants A, B, C (GHz): 2.70183, 0.98412, 0.82956
Dipole moment mu (Debye): 2.9073
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1514.0498
Zero-point vibrational energy (Hartree): 0.191027
Internal energy at 0 K (Hartree): -404.338233
Internal energy at 298.15 K (Hartree): -404.327714
Enthalpy at 298.15 K (Hartree): -404.32677
Free energy at 298.15 K (Hartree): -404.373709
Heat capacity at 298.15 K (cal/mol K): 38.385
Atomization energy at 0 K (kcal/mol): -2044.95142956
Atomization energy at 298.15 K (kcal/mol): -2057.90321532
Atomization enthalpy at 298.15 K (kcal/mol): -2070.351111353
Atomization free energy at 298.15 K (kcal/mol): -1897.59349109