Molecule SMILES: CCC12CC1CC(C)O2
Rotational constants A, B, C (GHz): 2.76135, 1.24592, 1.00177
Dipole moment mu (Debye): 1.2643
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1317.397
Zero-point vibrational energy (Hartree): 0.205504
Internal energy at 0 K (Hartree): -388.29735
Internal energy at 298.15 K (Hartree): -388.288018
Enthalpy at 298.15 K (Hartree): -388.287074
Free energy at 298.15 K (Hartree): -388.331354
Heat capacity at 298.15 K (cal/mol K): 36.058
Atomization energy at 0 K (kcal/mol): -2167.9011504571
Atomization energy at 298.15 K (kcal/mol): -2182.4869696531
Atomization enthalpy at 298.15 K (kcal/mol): -2195.527861691
Atomization free energy at 298.15 K (kcal/mol): -2013.242144772