Molecule SMILES: CC1(O)C2CC3CN3C12
Rotational constants A, B, C (GHz): 3.03709, 1.40481, 1.33977
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1059.8082
Zero-point vibrational energy (Hartree): 0.171535
Internal energy at 0 K (Hartree): -403.096485
Internal energy at 298.15 K (Hartree): -403.088442
Enthalpy at 298.15 K (Hartree): -403.087498
Free energy at 298.15 K (Hartree): -403.128392
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1893.595003742
Atomization energy at 298.15 K (kcal/mol): -1906.323396298
Atomization enthalpy at 298.15 K (kcal/mol): -1917.585300321
Atomization free energy at 298.15 K (kcal/mol): -1757.368447423