Molecule SMILES: CCC12CC(CCC1)O2
Rotational constants A, B, C (GHz): 3.01921, 1.33411, 1.17849
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1188.441
Zero-point vibrational energy (Hartree): 0.207875
Internal energy at 0 K (Hartree): -388.299648
Internal energy at 298.15 K (Hartree): -388.291224
Enthalpy at 298.15 K (Hartree): -388.29028
Free energy at 298.15 K (Hartree): -388.332316
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -2169.3431661391
Atomization energy at 298.15 K (kcal/mol): -2184.4987635071
Atomization enthalpy at 298.15 K (kcal/mol): -2197.539655545
Atomization free energy at 298.15 K (kcal/mol): -2013.8458084301