Molecule SMILES: CC1CC2(CN3CC23)O1
Rotational constants A, B, C (GHz): 4.25097, 1.09942, 1.0613
Dipole moment mu (Debye): 2.8764
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1225.5626
Zero-point vibrational energy (Hartree): 0.170807
Internal energy at 0 K (Hartree): -403.088664
Internal energy at 298.15 K (Hartree): -403.080501
Enthalpy at 298.15 K (Hartree): -403.079557
Free energy at 298.15 K (Hartree): -403.121669
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1888.687255853
Atomization energy at 298.15 K (kcal/mol): -1901.3403473291
Atomization enthalpy at 298.15 K (kcal/mol): -1912.602251352
Atomization free energy at 298.15 K (kcal/mol): -1753.1497044161