Molecule SMILES: CC1(O)C2CCC1C2O
Rotational constants A, B, C (GHz): 2.16973, 1.92888, 1.32749
Dipole moment mu (Debye): 2.8159
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1044.1921
Zero-point vibrational energy (Hartree): 0.183696
Internal energy at 0 K (Hartree): -424.214239
Internal energy at 298.15 K (Hartree): -424.206081
Enthalpy at 298.15 K (Hartree): -424.205136
Free energy at 298.15 K (Hartree): -424.246007
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1979.4150171091
Atomization energy at 298.15 K (kcal/mol): -1992.9597988741
Atomization enthalpy at 298.15 K (kcal/mol): -2004.814071393
Atomization free energy at 298.15 K (kcal/mol): -1836.4678394