Molecule SMILES: C1COCC(CO1)O
Rotational constants A, B, C (GHz): 3.25112, 1.82903, 1.28861
Dipole moment mu (Debye): 1.1584
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 949.5747
Zero-point vibrational energy (Hartree): 0.154856
Internal energy at 0 K (Hartree): -422.05582
Internal energy at 298.15 K (Hartree): -422.048096
Enthalpy at 298.15 K (Hartree): -422.047152
Free energy at 298.15 K (Hartree): -422.087727
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1647.520486937
Atomization energy at 298.15 K (kcal/mol): -1658.670694358
Atomization enthalpy at 298.15 K (kcal/mol): -1668.74723388
Atomization free energy at 298.15 K (kcal/mol): -1526.902589484