Molecule SMILES: CC12CN(C1)C1CC1O2
Rotational constants A, B, C (GHz): 3.11165, 1.71318, 1.4352
Dipole moment mu (Debye): 0.4098
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 983.9621
Zero-point vibrational energy (Hartree): 0.172301
Internal energy at 0 K (Hartree): -403.09172
Internal energy at 298.15 K (Hartree): -403.08439
Enthalpy at 298.15 K (Hartree): -403.083446
Free energy at 298.15 K (Hartree): -403.122806
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1890.604923357
Atomization energy at 298.15 K (kcal/mol): -1903.78072983
Atomization enthalpy at 298.15 K (kcal/mol): -1915.042633853
Atomization free energy at 298.15 K (kcal/mol): -1753.8631821491