Molecule SMILES: O=CC#CC1CC2OC12
Rotational constants A, B, C (GHz): 5.37768, 0.71768, 0.68655
Dipole moment mu (Debye): 4.4356
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1583.5598
Zero-point vibrational energy (Hartree): 0.110865
Internal energy at 0 K (Hartree): -420.556534
Internal energy at 298.15 K (Hartree): -420.548155
Enthalpy at 298.15 K (Hartree): -420.547211
Free energy at 298.15 K (Hartree): -420.591818
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1567.7270700061
Atomization energy at 298.15 K (kcal/mol): -1575.8018558181
Atomization enthalpy at 298.15 K (kcal/mol): -1584.098779816
Atomization free energy at 298.15 K (kcal/mol): -1467.0990992571