Molecule SMILES: CC1OCC1CC#C
Rotational constants A, B, C (GHz): 4.30309, 1.25085, 1.04912
Dipole moment mu (Debye): 1.4047
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1132.116
Zero-point vibrational energy (Hartree): 0.152098
Internal energy at 0 K (Hartree): -347.75396
Internal energy at 298.15 K (Hartree): -347.745313
Enthalpy at 298.15 K (Hartree): -347.744369
Free energy at 298.15 K (Hartree): -347.787618
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1731.452325723
Atomization energy at 298.15 K (kcal/mol): -1742.024597355
Atomization enthalpy at 298.15 K (kcal/mol): -1752.101136877
Atomization free energy at 298.15 K (kcal/mol): -1612.445243873