Molecule SMILES: C1C=CCC12COC2
Rotational constants A, B, C (GHz): 4.61165, 1.58553, 1.47158
Dipole moment mu (Debye): 1.8879
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 908.3514
Zero-point vibrational energy (Hartree): 0.15517
Internal energy at 0 K (Hartree): -347.791647
Internal energy at 298.15 K (Hartree): -347.784548
Enthalpy at 298.15 K (Hartree): -347.783604
Free energy at 298.15 K (Hartree): -347.823871
Heat capacity at 298.15 K (cal/mol K): 26.832
Atomization energy at 0 K (kcal/mol): -1755.101257406
Atomization energy at 298.15 K (kcal/mol): -1766.64491297
Atomization enthalpy at 298.15 K (kcal/mol): -1776.721452492
Atomization free energy at 298.15 K (kcal/mol): -1635.19432765