Molecule SMILES: CC1CCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.17169, 1.30732, 1.0581
Dipole moment mu (Debye): 1.7914
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1202.1548
Zero-point vibrational energy (Hartree): 0.184355
Internal energy at 0 K (Hartree): -387.08176
Internal energy at 298.15 K (Hartree): -387.073694
Enthalpy at 298.15 K (Hartree): -387.07275
Free energy at 298.15 K (Hartree): -387.114146
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -2032.959105061
Atomization energy at 298.15 K (kcal/mol): -2046.5622451631
Atomization enthalpy at 298.15 K (kcal/mol): -2058.417145191
Atomization free energy at 298.15 K (kcal/mol): -1890.6557515861