Molecule SMILES: CC12C(CO)C3C1CC23
Rotational constants A, B, C (GHz): 3.15025, 1.33316, 1.10998
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1167.0786
Zero-point vibrational energy (Hartree): 0.182225
Internal energy at 0 K (Hartree): -387.013992
Internal energy at 298.15 K (Hartree): -387.005419
Enthalpy at 298.15 K (Hartree): -387.004475
Free energy at 298.15 K (Hartree): -387.046959
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1990.434075149
Atomization energy at 298.15 K (kcal/mol): -2003.7190681881
Atomization enthalpy at 298.15 K (kcal/mol): -2015.573968216
Atomization free energy at 298.15 K (kcal/mol): -1848.4953044031