Molecule SMILES: C1CC2=CCOC2O1
Rotational constants A, B, C (GHz): 4.16062, 2.11391, 1.57108
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 811.2734
Zero-point vibrational energy (Hartree): 0.132789
Internal energy at 0 K (Hartree): -383.73927
Internal energy at 298.15 K (Hartree): -383.732828
Enthalpy at 298.15 K (Hartree): -383.731884
Free energy at 298.15 K (Hartree): -383.770124
Heat capacity at 298.15 K (cal/mol K): 24.456
Atomization energy at 0 K (kcal/mol): -1585.900985664
Atomization energy at 298.15 K (kcal/mol): -1596.079181644
Atomization enthalpy at 298.15 K (kcal/mol): -1604.969729156
Atomization free energy at 298.15 K (kcal/mol): -1478.2493066781