Molecule SMILES: CCC12CC(CO)(C1)C2
Rotational constants A, B, C (GHz): 4.26523, 0.87531, 0.86823
Dipole moment mu (Debye): 1.2084
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1477.7046
Zero-point vibrational energy (Hartree): 0.205237
Internal energy at 0 K (Hartree): -388.246931
Internal energy at 298.15 K (Hartree): -388.237295
Enthalpy at 298.15 K (Hartree): -388.236351
Free energy at 298.15 K (Hartree): -388.281493
Heat capacity at 298.15 K (cal/mol K): 36.584
Atomization energy at 0 K (kcal/mol): -2136.2627741861
Atomization energy at 298.15 K (kcal/mol): -2150.6578306461
Atomization enthalpy at 298.15 K (kcal/mol): -2163.698722684
Atomization free energy at 298.15 K (kcal/mol): -1981.9539185231