Molecule SMILES: CCC12CC1OCC2O
Rotational constants A, B, C (GHz): 2.48282, 1.47051, 1.11437
Dipole moment mu (Debye): 1.3186
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1169.6774
Zero-point vibrational energy (Hartree): 0.182445
Internal energy at 0 K (Hartree): -424.214074
Internal energy at 298.15 K (Hartree): -424.205059
Enthalpy at 298.15 K (Hartree): -424.204115
Free energy at 298.15 K (Hartree): -424.247548
Heat capacity at 298.15 K (cal/mol K): 34.689
Atomization energy at 0 K (kcal/mol): -1979.3114781241
Atomization energy at 298.15 K (kcal/mol): -1992.3184846761
Atomization enthalpy at 298.15 K (kcal/mol): -2004.173384704
Atomization free energy at 298.15 K (kcal/mol): -1837.4348307691