Molecule SMILES: CC1(C)C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.27536, 1.43724, 1.30226
Dipole moment mu (Debye): 2.8562
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1132.6893
Zero-point vibrational energy (Hartree): 0.181118
Internal energy at 0 K (Hartree): -387.04919
Internal energy at 298.15 K (Hartree): -387.039972
Enthalpy at 298.15 K (Hartree): -387.039028
Free energy at 298.15 K (Hartree): -387.083345
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -2012.5211369311
Atomization energy at 298.15 K (kcal/mol): -2025.4013866651
Atomization enthalpy at 298.15 K (kcal/mol): -2037.256286693
Atomization free energy at 298.15 K (kcal/mol): -1871.3278468771