Molecule SMILES: CC1=C(CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.91092, 1.3968, 1.02171
Dipole moment mu (Debye): 1.6543
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1156.5504
Zero-point vibrational energy (Hartree): 0.134556
Internal energy at 0 K (Hartree): -384.658765
Internal energy at 298.15 K (Hartree): -384.650427
Enthalpy at 298.15 K (Hartree): -384.649483
Free energy at 298.15 K (Hartree): -384.691485
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1768.2111754341
Atomization energy at 298.15 K (kcal/mol): -1778.089422112
Atomization enthalpy at 298.15 K (kcal/mol): -1787.57233812
Atomization free energy at 298.15 K (kcal/mol): -1652.8593335091