Molecule SMILES: CC1C2C1C(CO)C2C
Rotational constants A, B, C (GHz): 2.12512, 1.31244, 0.96097
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1345.7549
Zero-point vibrational energy (Hartree): 0.20506
Internal energy at 0 K (Hartree): -388.257762
Internal energy at 298.15 K (Hartree): -388.247924
Enthalpy at 298.15 K (Hartree): -388.246979
Free energy at 298.15 K (Hartree): -388.292143
Heat capacity at 298.15 K (cal/mol K): 37.31
Atomization energy at 0 K (kcal/mol): -2143.0593241651
Atomization energy at 298.15 K (kcal/mol): -2157.3276238071
Atomization enthalpy at 298.15 K (kcal/mol): -2170.367888336
Atomization free energy at 298.15 K (kcal/mol): -1988.6368893731