Molecule SMILES: CCC12CC(C1)CC2=O
Rotational constants A, B, C (GHz): 2.52505, 1.5843, 1.232
Dipole moment mu (Debye): 2.8169
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1112.1889
Zero-point vibrational energy (Hartree): 0.183611
Internal energy at 0 K (Hartree): -387.112248
Internal energy at 298.15 K (Hartree): -387.103953
Enthalpy at 298.15 K (Hartree): -387.103009
Free energy at 298.15 K (Hartree): -387.144978
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -2052.0905994531
Atomization energy at 298.15 K (kcal/mol): -2065.5500399941
Atomization enthalpy at 298.15 K (kcal/mol): -2077.404940022
Atomization free energy at 298.15 K (kcal/mol): -1910.0031090741