Molecule SMILES: CC1CN2C(C=O)C12C
Rotational constants A, B, C (GHz): 2.15704, 1.59489, 1.30718
Dipole moment mu (Debye): 2.5229
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1103.4283
Zero-point vibrational energy (Hartree): 0.169306
Internal energy at 0 K (Hartree): -403.116086
Internal energy at 298.15 K (Hartree): -403.106763
Enthalpy at 298.15 K (Hartree): -403.105819
Free energy at 298.15 K (Hartree): -403.150027
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1905.894807651
Atomization energy at 298.15 K (kcal/mol): -1917.8199886871
Atomization enthalpy at 298.15 K (kcal/mol): -1929.08189271
Atomization free energy at 298.15 K (kcal/mol): -1770.9446046381