Molecule SMILES: C1OC2CC=CCC12
Rotational constants A, B, C (GHz): 3.82421, 2.0456, 1.48007
Dipole moment mu (Debye): 1.6631
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 864.2118
Zero-point vibrational energy (Hartree): 0.156421
Internal energy at 0 K (Hartree): -347.796919
Internal energy at 298.15 K (Hartree): -347.790152
Enthalpy at 298.15 K (Hartree): -347.789207
Free energy at 298.15 K (Hartree): -347.82828
Heat capacity at 298.15 K (cal/mol K): 26.266
Atomization energy at 0 K (kcal/mol): -1758.409484854
Atomization energy at 298.15 K (kcal/mol): -1770.161473406
Atomization enthalpy at 298.15 K (kcal/mol): -1780.237385419
Atomization free energy at 298.15 K (kcal/mol): -1637.961014831