Molecule SMILES: CC12C(CO)C3C1CN23
Rotational constants A, B, C (GHz): 3.20482, 1.36111, 1.13139
Dipole moment mu (Debye): 2.7399
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1134.8335
Zero-point vibrational energy (Hartree): 0.170496
Internal energy at 0 K (Hartree): -403.047112
Internal energy at 298.15 K (Hartree): -403.038645
Enthalpy at 298.15 K (Hartree): -403.0377
Free energy at 298.15 K (Hartree): -403.080007
Heat capacity at 298.15 K (cal/mol K): 32.716
Atomization energy at 0 K (kcal/mol): -1862.6130018851
Atomization energy at 298.15 K (kcal/mol): -1875.075330625
Atomization enthalpy at 298.15 K (kcal/mol): -1886.336607139
Atomization free energy at 298.15 K (kcal/mol): -1727.0064244581