Molecule SMILES: O=CC12CC1OC2C#C
Rotational constants A, B, C (GHz): 2.29542, 1.52366, 1.14285
Dipole moment mu (Debye): 2.6089
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1082.9129
Zero-point vibrational energy (Hartree): 0.109961
Internal energy at 0 K (Hartree): -420.5517
Internal energy at 298.15 K (Hartree): -420.54353
Enthalpy at 298.15 K (Hartree): -420.542586
Free energy at 298.15 K (Hartree): -420.5847
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1564.6936915
Atomization energy at 298.15 K (kcal/mol): -1572.8996266931
Atomization enthalpy at 298.15 K (kcal/mol): -1581.196550691
Atomization free energy at 298.15 K (kcal/mol): -1462.6324901951