Molecule SMILES: CCC12CC(C)(C1)C2O
Rotational constants A, B, C (GHz): 2.6934, 1.22092, 1.00589
Dipole moment mu (Debye): 1.4056
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1316.8248
Zero-point vibrational energy (Hartree): 0.204396
Internal energy at 0 K (Hartree): -388.25638
Internal energy at 298.15 K (Hartree): -388.246548
Enthalpy at 298.15 K (Hartree): -388.245603
Free energy at 298.15 K (Hartree): -388.290642
Heat capacity at 298.15 K (cal/mol K): 37.742
Atomization energy at 0 K (kcal/mol): -2142.192106727
Atomization energy at 298.15 K (kcal/mol): -2156.4641714231
Atomization enthalpy at 298.15 K (kcal/mol): -2169.504435952
Atomization free energy at 298.15 K (kcal/mol): -1987.6949983641