Molecule SMILES: CC1(CO)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.17838, 1.38647, 1.29232
Dipole moment mu (Debye): 1.2202
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1071.3806
Zero-point vibrational energy (Hartree): 0.171377
Internal energy at 0 K (Hartree): -403.083727
Internal energy at 298.15 K (Hartree): -403.075415
Enthalpy at 298.15 K (Hartree): -403.074471
Free energy at 298.15 K (Hartree): -403.116224
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1885.5892439201
Atomization energy at 298.15 K (kcal/mol): -1898.1488365551
Atomization enthalpy at 298.15 K (kcal/mol): -1909.410740578
Atomization free energy at 298.15 K (kcal/mol): -1749.732917911