Molecule SMILES: O=CC#CC1C2COC12
Rotational constants A, B, C (GHz): 4.8712, 0.7693, 0.73229
Dipole moment mu (Debye): 4.743
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1506.4686
Zero-point vibrational energy (Hartree): 0.111214
Internal energy at 0 K (Hartree): -420.550609
Internal energy at 298.15 K (Hartree): -420.54239
Enthalpy at 298.15 K (Hartree): -420.541446
Free energy at 298.15 K (Hartree): -420.584806
Heat capacity at 298.15 K (cal/mol K): 28.847
Atomization energy at 0 K (kcal/mol): -1564.0090791811
Atomization energy at 298.15 K (kcal/mol): -1572.1842664331
Atomization enthalpy at 298.15 K (kcal/mol): -1580.481190431
Atomization free energy at 298.15 K (kcal/mol): -1462.699006149