Molecule SMILES: CC1C2OCCC12C#C
Rotational constants A, B, C (GHz): 2.46223, 1.48109, 1.18576
Dipole moment mu (Debye): 0.8066
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1123.8628
Zero-point vibrational energy (Hartree): 0.158417
Internal energy at 0 K (Hartree): -385.847523
Internal energy at 298.15 K (Hartree): -385.838744
Enthalpy at 298.15 K (Hartree): -385.8378
Free energy at 298.15 K (Hartree): -385.880752
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1886.3158993421
Atomization energy at 298.15 K (kcal/mol): -1897.694520039
Atomization enthalpy at 298.15 K (kcal/mol): -1908.363428057
Atomization free energy at 298.15 K (kcal/mol): -1757.912497726