Molecule SMILES: COC1OC(C)CC1O
Rotational constants A, B, C (GHz): 1.9785, 1.57406, 1.04997
Dipole moment mu (Debye): 1.3991
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1230.8206
Zero-point vibrational energy (Hartree): 0.181897
Internal energy at 0 K (Hartree): -461.372214
Internal energy at 298.15 K (Hartree): -461.36264
Enthalpy at 298.15 K (Hartree): -461.361695
Free energy at 298.15 K (Hartree): -461.406802
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1941.8698986211
Atomization energy at 298.15 K (kcal/mol): -1954.525500133
Atomization enthalpy at 298.15 K (kcal/mol): -1966.379772652
Atomization free energy at 298.15 K (kcal/mol): -1800.43627262