Molecule SMILES: OC1CCC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.64314, 1.37041, 1.17296
Dipole moment mu (Debye): 2.6083
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1157.8817
Zero-point vibrational energy (Hartree): 0.181852
Internal energy at 0 K (Hartree): -424.19507
Internal energy at 298.15 K (Hartree): -424.186003
Enthalpy at 298.15 K (Hartree): -424.185059
Free energy at 298.15 K (Hartree): -424.228608
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1967.3862970881
Atomization energy at 298.15 K (kcal/mol): -1980.3606731721
Atomization enthalpy at 298.15 K (kcal/mol): -1992.2155732
Atomization free energy at 298.15 K (kcal/mol): -1825.5498103091