Molecule SMILES: CC12CN1CC(O)C2
Rotational constants A, B, C (GHz): 3.72941, 1.75196, 1.5894
Dipole moment mu (Debye): 1.3598
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 899.1962
Zero-point vibrational energy (Hartree): 0.166264
Internal energy at 0 K (Hartree): -365.05008
Internal energy at 298.15 K (Hartree): -365.042415
Enthalpy at 298.15 K (Hartree): -365.041471
Free energy at 298.15 K (Hartree): -365.081408
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1768.323499545
Atomization energy at 298.15 K (kcal/mol): -1780.39991025
Atomization enthalpy at 298.15 K (kcal/mol): -1791.069445777
Atomization free energy at 298.15 K (kcal/mol): -1640.86073392