Molecule SMILES: CC1(CC=O)C2CN1C2
Rotational constants A, B, C (GHz): 3.22577, 1.23692, 1.09236
Dipole moment mu (Debye): 3.6022
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1171.7785
Zero-point vibrational energy (Hartree): 0.17049
Internal energy at 0 K (Hartree): -403.067171
Internal energy at 298.15 K (Hartree): -403.058575
Enthalpy at 298.15 K (Hartree): -403.057631
Free energy at 298.15 K (Hartree): -403.10108
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1875.200204916
Atomization energy at 298.15 K (kcal/mol): -1887.5815849951
Atomization enthalpy at 298.15 K (kcal/mol): -1898.843489018
Atomization free energy at 298.15 K (kcal/mol): -1740.2299216151