Molecule SMILES: CC1C2CC2CC1C=O
Rotational constants A, B, C (GHz): 2.46453, 1.49332, 1.19251
Dipole moment mu (Debye): 2.7218
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1128.6584
Zero-point vibrational energy (Hartree): 0.182923
Internal energy at 0 K (Hartree): -387.102209
Internal energy at 298.15 K (Hartree): -387.093599
Enthalpy at 298.15 K (Hartree): -387.092655
Free energy at 298.15 K (Hartree): -387.135681
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -2045.7910366021
Atomization energy at 298.15 K (kcal/mol): -2059.0528118081
Atomization enthalpy at 298.15 K (kcal/mol): -2070.907711836
Atomization free energy at 298.15 K (kcal/mol): -1904.1691579011