Molecule SMILES: CC1(CC1)C1COC1=O
Rotational constants A, B, C (GHz): 2.6852, 1.41907, 1.10105
Dipole moment mu (Debye): 3.9235
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1145.6689
Zero-point vibrational energy (Hartree): 0.158992
Internal energy at 0 K (Hartree): -423.043144
Internal energy at 298.15 K (Hartree): -423.034542
Enthalpy at 298.15 K (Hartree): -423.033598
Free energy at 298.15 K (Hartree): -423.076623
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1872.3939846681
Atomization energy at 298.15 K (kcal/mol): -1883.8830469491
Atomization enthalpy at 298.15 K (kcal/mol): -1894.551954967
Atomization free energy at 298.15 K (kcal/mol): -1743.8914366301