Molecule SMILES: O=C1C2CCC22OCC12
Rotational constants A, B, C (GHz): 2.30086, 2.0909, 1.2741
Dipole moment mu (Debye): 2.1203
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 982.1509
Zero-point vibrational energy (Hartree): 0.136534
Internal energy at 0 K (Hartree): -421.790949
Internal energy at 298.15 K (Hartree): -421.783756
Enthalpy at 298.15 K (Hartree): -421.782812
Free energy at 298.15 K (Hartree): -421.822679
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1714.4819723271
Atomization energy at 298.15 K (kcal/mol): -1725.0780893011
Atomization enthalpy at 298.15 K (kcal/mol): -1734.561005309
Atomization free energy at 298.15 K (kcal/mol): -1598.2528728201