Molecule SMILES: CCOC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.15117, 1.27305, 0.91079
Dipole moment mu (Debye): 1.9001
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1351.428
Zero-point vibrational energy (Hartree): 0.181051
Internal energy at 0 K (Hartree): -461.340375
Internal energy at 298.15 K (Hartree): -461.330519
Enthalpy at 298.15 K (Hartree): -461.329575
Free energy at 298.15 K (Hartree): -461.375554
Heat capacity at 298.15 K (cal/mol K): 36.53
Atomization energy at 0 K (kcal/mol): -1921.8906395701
Atomization energy at 298.15 K (kcal/mol): -1934.369283544
Atomization enthalpy at 298.15 K (kcal/mol): -1946.224183572
Atomization free energy at 298.15 K (kcal/mol): -1780.827871388