Molecule SMILES: CC12C3OC1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.06063, 1.56601, 1.29891
Dipole moment mu (Debye): 1.1876
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1028.52
Zero-point vibrational energy (Hartree): 0.147719
Internal energy at 0 K (Hartree): -401.844819
Internal energy at 298.15 K (Hartree): -401.837285
Enthalpy at 298.15 K (Hartree): -401.836341
Free energy at 298.15 K (Hartree): -401.876557
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1736.014943662
Atomization energy at 298.15 K (kcal/mol): -1747.285632811
Atomization enthalpy at 298.15 K (kcal/mol): -1757.361544824
Atomization free energy at 298.15 K (kcal/mol): -1613.053300094