Molecule SMILES: O=CC#CC12CC1OC2
Rotational constants A, B, C (GHz): 5.39022, 0.71059, 0.66539
Dipole moment mu (Debye): 3.4347
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1610.9211
Zero-point vibrational energy (Hartree): 0.110963
Internal energy at 0 K (Hartree): -420.556004
Internal energy at 298.15 K (Hartree): -420.54769
Enthalpy at 298.15 K (Hartree): -420.546746
Free energy at 298.15 K (Hartree): -420.590074
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1567.394490236
Atomization energy at 298.15 K (kcal/mol): -1575.510064133
Atomization enthalpy at 298.15 K (kcal/mol): -1583.806988131
Atomization free energy at 298.15 K (kcal/mol): -1466.004723561