Molecule SMILES: O=C1COC2COC2C1
Rotational constants A, B, C (GHz): 3.51419, 1.37372, 1.07217
Dipole moment mu (Debye): 2.0705
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1086.5695
Zero-point vibrational energy (Hartree): 0.136722
Internal energy at 0 K (Hartree): -458.958903
Internal energy at 298.15 K (Hartree): -458.951481
Enthalpy at 298.15 K (Hartree): -458.950537
Free energy at 298.15 K (Hartree): -458.991268
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1683.1987661501
Atomization energy at 298.15 K (kcal/mol): -1693.650556054
Atomization enthalpy at 298.15 K (kcal/mol): -1703.133472062
Atomization free energy at 298.15 K (kcal/mol): -1567.112111186