Molecule SMILES: OC(C1CC1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.82196, 1.20964, 0.96764
Dipole moment mu (Debye): 2.561
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1283.0247
Zero-point vibrational energy (Hartree): 0.180771
Internal energy at 0 K (Hartree): -424.18985
Internal energy at 298.15 K (Hartree): -424.180158
Enthalpy at 298.15 K (Hartree): -424.179213
Free energy at 298.15 K (Hartree): -424.224281
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -1964.110700108
Atomization energy at 298.15 K (kcal/mol): -1976.692883067
Atomization enthalpy at 298.15 K (kcal/mol): -1988.547155586
Atomization free energy at 298.15 K (kcal/mol): -1822.8345788661