Molecule SMILES: CC1C2COC12CC#C
Rotational constants A, B, C (GHz): 2.86891, 1.20792, 1.03664
Dipole moment mu (Debye): 1.2259
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1228.7154
Zero-point vibrational energy (Hartree): 0.157191
Internal energy at 0 K (Hartree): -385.81619
Internal energy at 298.15 K (Hartree): -385.807111
Enthalpy at 298.15 K (Hartree): -385.806166
Free energy at 298.15 K (Hartree): -385.850195
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -1866.6541598451
Atomization energy at 298.15 K (kcal/mol): -1877.8445278421
Atomization enthalpy at 298.15 K (kcal/mol): -1888.512808351
Atomization free energy at 298.15 K (kcal/mol): -1738.737705213