Molecule SMILES: CC12C3C1C1C3C21C=O
Rotational constants A, B, C (GHz): 3.06993, 1.55803, 1.22017
Dipole moment mu (Debye): 3.4391
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1034.3488
Zero-point vibrational energy (Hartree): 0.133973
Internal energy at 0 K (Hartree): -384.596994
Internal energy at 298.15 K (Hartree): -384.589137
Enthalpy at 298.15 K (Hartree): -384.588192
Free energy at 298.15 K (Hartree): -384.629354
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1729.4493169951
Atomization energy at 298.15 K (kcal/mol): -1739.6293955021
Atomization enthalpy at 298.15 K (kcal/mol): -1749.111684001
Atomization free energy at 298.15 K (kcal/mol): -1613.8715718301