Molecule SMILES: CC12CN1C(CO)C2
Rotational constants A, B, C (GHz): 4.91911, 1.33775, 1.21754
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1048.4871
Zero-point vibrational energy (Hartree): 0.165303
Internal energy at 0 K (Hartree): -365.016753
Internal energy at 298.15 K (Hartree): -365.008553
Enthalpy at 298.15 K (Hartree): -365.007609
Free energy at 298.15 K (Hartree): -365.049149
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1747.410507102
Atomization energy at 298.15 K (kcal/mol): -1759.151200492
Atomization enthalpy at 298.15 K (kcal/mol): -1769.820736019
Atomization free energy at 298.15 K (kcal/mol): -1620.617921089