Molecule SMILES: C1CC2OCC=C2C1
Rotational constants A, B, C (GHz): 4.20775, 1.9419, 1.43696
Dipole moment mu (Debye): 1.7064
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 886.0225
Zero-point vibrational energy (Hartree): 0.156507
Internal energy at 0 K (Hartree): -347.817636
Internal energy at 298.15 K (Hartree): -347.810913
Enthalpy at 298.15 K (Hartree): -347.809969
Free energy at 298.15 K (Hartree): -347.848646
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1771.409588807
Atomization energy at 298.15 K (kcal/mol): -1783.1891877551
Atomization enthalpy at 298.15 K (kcal/mol): -1793.265727277
Atomization free energy at 298.15 K (kcal/mol): -1650.740863125