Molecule SMILES: C1C=CC2OCCC=C12
Rotational constants A, B, C (GHz): 3.35553, 1.53152, 1.11381
Dipole moment mu (Debye): 1.2005
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1095.9818
Zero-point vibrational energy (Hartree): 0.162036
Internal energy at 0 K (Hartree): -385.905773
Internal energy at 298.15 K (Hartree): -385.898622
Enthalpy at 298.15 K (Hartree): -385.897678
Free energy at 298.15 K (Hartree): -385.937191
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1922.8682985921
Atomization energy at 298.15 K (kcal/mol): -1935.268503941
Atomization enthalpy at 298.15 K (kcal/mol): -1945.937411959
Atomization free energy at 298.15 K (kcal/mol): -1793.328478177