Molecule SMILES: CC1C2OCC12C#C
Rotational constants A, B, C (GHz): 3.5249, 1.72581, 1.40567
Dipole moment mu (Debye): 1.0038
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 920.4949
Zero-point vibrational energy (Hartree): 0.129013
Internal energy at 0 K (Hartree): -346.527697
Internal energy at 298.15 K (Hartree): -346.52
Enthalpy at 298.15 K (Hartree): -346.519055
Free energy at 298.15 K (Hartree): -346.559369
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1589.81287677
Atomization energy at 298.15 K (kcal/mol): -1599.204176464
Atomization enthalpy at 298.15 K (kcal/mol): -1608.094096467
Atomization free energy at 298.15 K (kcal/mol): -1482.930523818