Molecule SMILES: OC1COCC(O)C1
Rotational constants A, B, C (GHz): 3.16593, 1.67702, 1.17274
Dipole moment mu (Debye): 1.4901
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1005.6582
Zero-point vibrational energy (Hartree): 0.154618
Internal energy at 0 K (Hartree): -422.073967
Internal energy at 298.15 K (Hartree): -422.0661
Enthalpy at 298.15 K (Hartree): -422.065156
Free energy at 298.15 K (Hartree): -422.105782
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1658.90789276
Atomization energy at 298.15 K (kcal/mol): -1669.968366394
Atomization enthalpy at 298.15 K (kcal/mol): -1680.044905916
Atomization free energy at 298.15 K (kcal/mol): -1538.232264479