Molecule SMILES: CC1C2C3OC2C13C#C
Rotational constants A, B, C (GHz): 2.21939, 1.89323, 1.20363
Dipole moment mu (Debye): 2.0127
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1047.8033
Zero-point vibrational energy (Hartree): 0.133973
Internal energy at 0 K (Hartree): -384.56298
Internal energy at 298.15 K (Hartree): -384.555095
Enthalpy at 298.15 K (Hartree): -384.554151
Free energy at 298.15 K (Hartree): -384.595138
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1708.105225869
Atomization energy at 298.15 K (kcal/mol): -1718.267734124
Atomization enthalpy at 298.15 K (kcal/mol): -1727.750650132
Atomization free energy at 298.15 K (kcal/mol): -1592.4007238861