Molecule SMILES: C1CC2(C1)CC(C2)C=O
Rotational constants A, B, C (GHz): 5.128, 0.81047, 0.80504
Dipole moment mu (Debye): 3.0585
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1490.2462
Zero-point vibrational energy (Hartree): 0.182068
Internal energy at 0 K (Hartree): -387.080803
Internal energy at 298.15 K (Hartree): -387.072041
Enthalpy at 298.15 K (Hartree): -387.071097
Free energy at 298.15 K (Hartree): -387.11499
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -2032.3585789481
Atomization energy at 298.15 K (kcal/mol): -2045.524972786
Atomization enthalpy at 298.15 K (kcal/mol): -2057.379872814
Atomization free energy at 298.15 K (kcal/mol): -1891.185369182