Molecule SMILES: CCC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.11032, 1.00174, 0.93705
Dipole moment mu (Debye): 2.1602
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1347.4786
Zero-point vibrational energy (Hartree): 0.181684
Internal energy at 0 K (Hartree): -387.046951
Internal energy at 298.15 K (Hartree): -387.038178
Enthalpy at 298.15 K (Hartree): -387.037234
Free energy at 298.15 K (Hartree): -387.080468
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -2011.11614428
Atomization energy at 298.15 K (kcal/mol): -2024.2756355191
Atomization enthalpy at 298.15 K (kcal/mol): -2036.130535547
Atomization free energy at 298.15 K (kcal/mol): -1869.5225034841