Molecule SMILES: CC1(O)C2C3CN2C13C
Rotational constants A, B, C (GHz): 2.6241, 1.62943, 1.47612
Dipole moment mu (Debye): 2.056
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1018.7834
Zero-point vibrational energy (Hartree): 0.169787
Internal energy at 0 K (Hartree): -403.06282
Internal energy at 298.15 K (Hartree): -403.054395
Enthalpy at 298.15 K (Hartree): -403.05345
Free energy at 298.15 K (Hartree): -403.095028
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1872.4699132571
Atomization energy at 298.15 K (kcal/mol): -1884.958597375
Atomization enthalpy at 298.15 K (kcal/mol): -1896.219873889
Atomization free energy at 298.15 K (kcal/mol): -1736.4322371471