Molecule SMILES: CC1OCC(O)C1O
Rotational constants A, B, C (GHz): 2.65526, 2.22489, 1.54753
Dipole moment mu (Debye): 1.4123
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 877.7793
Zero-point vibrational energy (Hartree): 0.154374
Internal energy at 0 K (Hartree): -422.078917
Internal energy at 298.15 K (Hartree): -422.071079
Enthalpy at 298.15 K (Hartree): -422.070135
Free energy at 298.15 K (Hartree): -422.111087
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1662.0140623101
Atomization energy at 298.15 K (kcal/mol): -1673.0927337051
Atomization enthalpy at 298.15 K (kcal/mol): -1683.169273227
Atomization free energy at 298.15 K (kcal/mol): -1541.5611997241