Molecule SMILES: CC1(CO)C2C3CN1C23
Rotational constants A, B, C (GHz): 3.10082, 1.45671, 1.37082
Dipole moment mu (Debye): 2.9026
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1036.238
Zero-point vibrational energy (Hartree): 0.171624
Internal energy at 0 K (Hartree): -403.067825
Internal energy at 298.15 K (Hartree): -403.059868
Enthalpy at 298.15 K (Hartree): -403.058924
Free energy at 298.15 K (Hartree): -403.099898
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1875.6105958021
Atomization energy at 298.15 K (kcal/mol): -1888.392954132
Atomization enthalpy at 298.15 K (kcal/mol): -1899.654858155
Atomization free energy at 298.15 K (kcal/mol): -1739.488205977