Molecule SMILES: C1C(CO1)(CCO)O
Rotational constants A, B, C (GHz): 3.84728, 1.18814, 1.0866
Dipole moment mu (Debye): 1.94
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1130.3011
Zero-point vibrational energy (Hartree): 0.152082
Internal energy at 0 K (Hartree): -422.04162
Internal energy at 298.15 K (Hartree): -422.032775
Enthalpy at 298.15 K (Hartree): -422.031831
Free energy at 298.15 K (Hartree): -422.075428
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1638.6098591371
Atomization energy at 298.15 K (kcal/mol): -1649.056628969
Atomization enthalpy at 298.15 K (kcal/mol): -1659.133168491
Atomization free energy at 298.15 K (kcal/mol): -1519.184856293