Molecule SMILES: CC(C)C1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.03935, 0.7631, 0.69474
Dipole moment mu (Debye): 3.139
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1685.3835
Zero-point vibrational energy (Hartree): 0.203694
Internal energy at 0 K (Hartree): -388.300637
Internal energy at 298.15 K (Hartree): -388.290387
Enthalpy at 298.15 K (Hartree): -388.289443
Free energy at 298.15 K (Hartree): -388.336539
Heat capacity at 298.15 K (cal/mol K): 37.466
Atomization energy at 0 K (kcal/mol): -2169.9637725401
Atomization energy at 298.15 K (kcal/mol): -2183.9735384741
Atomization enthalpy at 298.15 K (kcal/mol): -2197.014430512
Atomization free energy at 298.15 K (kcal/mol): -2016.4957789371