Molecule SMILES: CC12C3C(CN13)C2=O
Rotational constants A, B, C (GHz): 3.00607, 2.73135, 1.74835
Dipole moment mu (Debye): 2.1579
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 764.6492
Zero-point vibrational energy (Hartree): 0.118925
Internal energy at 0 K (Hartree): -362.61611
Internal energy at 298.15 K (Hartree): -362.60941
Enthalpy at 298.15 K (Hartree): -362.608466
Free energy at 298.15 K (Hartree): -362.646783
Heat capacity at 298.15 K (cal/mol K): 25.608
Atomization energy at 0 K (kcal/mol): -1496.688658643
Atomization energy at 298.15 K (kcal/mol): -1505.8164045571
Atomization enthalpy at 298.15 K (kcal/mol): -1514.113956064
Atomization free energy at 298.15 K (kcal/mol): -1395.5567981671