Molecule SMILES: C1C2OC1C21C2CC1O2
Rotational constants A, B, C (GHz): 3.93034, 1.40841, 1.40676
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 972.344
Zero-point vibrational energy (Hartree): 0.136035
Internal energy at 0 K (Hartree): -421.668696
Internal energy at 298.15 K (Hartree): -421.662167
Enthalpy at 298.15 K (Hartree): -421.661223
Free energy at 298.15 K (Hartree): -421.69946
Heat capacity at 298.15 K (cal/mol K): 26.999
Atomization energy at 0 K (kcal/mol): -1637.7671145501
Atomization energy at 298.15 K (kcal/mol): -1648.7798975001
Atomization enthalpy at 298.15 K (kcal/mol): -1658.262813508
Atomization free energy at 298.15 K (kcal/mol): -1520.931841349