Molecule SMILES: CC1CCC2CC(C1)O2
Rotational constants A, B, C (GHz): 2.72308, 1.46669, 1.16969
Dipole moment mu (Debye): 1.4896
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1165.8978
Zero-point vibrational energy (Hartree): 0.208599
Internal energy at 0 K (Hartree): -388.298693
Internal energy at 298.15 K (Hartree): -388.290616
Enthalpy at 298.15 K (Hartree): -388.289672
Free energy at 298.15 K (Hartree): -388.330752
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -2168.7438950441
Atomization energy at 298.15 K (kcal/mol): -2184.1172380351
Atomization enthalpy at 298.15 K (kcal/mol): -2197.158130073
Atomization free energy at 298.15 K (kcal/mol): -2012.8643843541