Molecule SMILES: CC1(C)OC2(CC12)C=O
Rotational constants A, B, C (GHz): 2.95397, 1.31888, 1.10761
Dipole moment mu (Debye): 4.2378
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1161.4758
Zero-point vibrational energy (Hartree): 0.156214
Internal energy at 0 K (Hartree): -423.00674
Internal energy at 298.15 K (Hartree): -422.99775
Enthalpy at 298.15 K (Hartree): -422.996806
Free energy at 298.15 K (Hartree): -423.040092
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1849.5501470321
Atomization energy at 298.15 K (kcal/mol): -1860.795735821
Atomization enthalpy at 298.15 K (kcal/mol): -1871.464643839
Atomization free energy at 298.15 K (kcal/mol): -1720.967905351