Molecule SMILES: CC12C3C=CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.64137, 1.95985, 1.39885
Dipole moment mu (Debye): 3.141
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 949.9323
Zero-point vibrational energy (Hartree): 0.136449
Internal energy at 0 K (Hartree): -384.688574
Internal energy at 298.15 K (Hartree): -384.681236
Enthalpy at 298.15 K (Hartree): -384.680292
Free energy at 298.15 K (Hartree): -384.720114
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1786.9165912151
Atomization energy at 298.15 K (kcal/mol): -1797.4223468931
Atomization enthalpy at 298.15 K (kcal/mol): -1806.905262901
Atomization free energy at 298.15 K (kcal/mol): -1670.8242886701