Molecule SMILES: CC(C)CC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.21051, 1.14954, 0.95705
Dipole moment mu (Debye): 2.7153
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1394.1105
Zero-point vibrational energy (Hartree): 0.203475
Internal energy at 0 K (Hartree): -388.303388
Internal energy at 298.15 K (Hartree): -388.29306
Enthalpy at 298.15 K (Hartree): -388.292115
Free energy at 298.15 K (Hartree): -388.338811
Heat capacity at 298.15 K (cal/mol K): 38.433
Atomization energy at 0 K (kcal/mol): -2171.690049799
Atomization energy at 298.15 K (kcal/mol): -2185.6508700311
Atomization enthalpy at 298.15 K (kcal/mol): -2198.69113456
Atomization free energy at 298.15 K (kcal/mol): -2017.9214793851