Molecule SMILES: C1C(CO1)OCCO
Rotational constants A, B, C (GHz): 5.01928, 0.97279, 0.95234
Dipole moment mu (Debye): 2.3186
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1263.4975
Zero-point vibrational energy (Hartree): 0.152906
Internal energy at 0 K (Hartree): -422.033176
Internal energy at 298.15 K (Hartree): -422.024564
Enthalpy at 298.15 K (Hartree): -422.02362
Free energy at 298.15 K (Hartree): -422.067871
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1633.3111731411
Atomization energy at 298.15 K (kcal/mol): -1643.90415257
Atomization enthalpy at 298.15 K (kcal/mol): -1653.980692092
Atomization free energy at 298.15 K (kcal/mol): -1514.44277078