Molecule SMILES: C1C2C3COCC1C23
Rotational constants A, B, C (GHz): 3.32242, 2.58423, 1.98714
Dipole moment mu (Debye): 1.44
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 751.1113
Zero-point vibrational energy (Hartree): 0.157439
Internal energy at 0 K (Hartree): -347.775915
Internal energy at 298.15 K (Hartree): -347.769914
Enthalpy at 298.15 K (Hartree): -347.76897
Free energy at 298.15 K (Hartree): -347.805626
Heat capacity at 298.15 K (cal/mol K): 25.093
Atomization energy at 0 K (kcal/mol): -1745.229285818
Atomization energy at 298.15 K (kcal/mol): -1757.4619462641
Atomization enthalpy at 298.15 K (kcal/mol): -1767.538485786
Atomization free energy at 298.15 K (kcal/mol): -1623.7454259451