Molecule SMILES: CCC12CC(C)C1C2O
Rotational constants A, B, C (GHz): 2.79232, 1.15968, 1.01625
Dipole moment mu (Debye): 1.6118
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1329.0176
Zero-point vibrational energy (Hartree): 0.20471
Internal energy at 0 K (Hartree): -388.268218
Internal energy at 298.15 K (Hartree): -388.258313
Enthalpy at 298.15 K (Hartree): -388.257369
Free energy at 298.15 K (Hartree): -388.302586
Heat capacity at 298.15 K (cal/mol K): 37.739
Atomization energy at 0 K (kcal/mol): -2149.6205582691
Atomization energy at 298.15 K (kcal/mol): -2163.8468148081
Atomization enthalpy at 298.15 K (kcal/mol): -2176.887706846
Atomization free energy at 298.15 K (kcal/mol): -1995.1899658601