Molecule SMILES: C1CC12CC=C(C2)C=O
Rotational constants A, B, C (GHz): 3.72964, 1.04043, 0.88368
Dipole moment mu (Debye): 3.3653
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1327.2708
Zero-point vibrational energy (Hartree): 0.159318
Internal energy at 0 K (Hartree): -385.907583
Internal energy at 298.15 K (Hartree): -385.89933
Enthalpy at 298.15 K (Hartree): -385.898386
Free energy at 298.15 K (Hartree): -385.941032
Heat capacity at 298.15 K (cal/mol K): 31.412
Atomization energy at 0 K (kcal/mol): -1924.004089882
Atomization energy at 298.15 K (kcal/mol): -1935.7127803131
Atomization enthalpy at 298.15 K (kcal/mol): -1946.381688331
Atomization free energy at 298.15 K (kcal/mol): -1795.738740246