Molecule SMILES: O=CC#CC1OCC=C1
Rotational constants A, B, C (GHz): 4.58989, 0.72955, 0.70044
Dipole moment mu (Debye): 4.4187
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1585.7118
Zero-point vibrational energy (Hartree): 0.111218
Internal energy at 0 K (Hartree): -420.594294
Internal energy at 298.15 K (Hartree): -420.585725
Enthalpy at 298.15 K (Hartree): -420.584781
Free energy at 298.15 K (Hartree): -420.629459
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1591.421809846
Atomization energy at 298.15 K (kcal/mol): -1599.377368948
Atomization enthalpy at 298.15 K (kcal/mol): -1607.674292946
Atomization free energy at 298.15 K (kcal/mol): -1490.7191655261