Molecule SMILES: CC1CCC2C1CC2=O
Rotational constants A, B, C (GHz): 2.84301, 1.34359, 1.04586
Dipole moment mu (Debye): 2.8231
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1206.4224
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -387.121132
Internal energy at 298.15 K (Hartree): -387.112746
Enthalpy at 298.15 K (Hartree): -387.111801
Free energy at 298.15 K (Hartree): -387.154458
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -2057.6653894091
Atomization energy at 298.15 K (kcal/mol): -2071.0677266311
Atomization enthalpy at 298.15 K (kcal/mol): -2082.92199915
Atomization free energy at 298.15 K (kcal/mol): -1915.951894394