Molecule SMILES: OC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.3934, 1.4928, 1.12859
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1067.1959
Zero-point vibrational energy (Hartree): 0.152277
Internal energy at 0 K (Hartree): -384.893558
Internal energy at 298.15 K (Hartree): -384.884925
Enthalpy at 298.15 K (Hartree): -384.88398
Free energy at 298.15 K (Hartree): -384.927492
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1682.375474342
Atomization energy at 298.15 K (kcal/mol): -1692.9559035911
Atomization enthalpy at 298.15 K (kcal/mol): -1703.031815604
Atomization free energy at 298.15 K (kcal/mol): -1563.285561304