Molecule SMILES: OC12CC3C1C2C3C#C
Rotational constants A, B, C (GHz): 4.59472, 1.15122, 1.05013
Dipole moment mu (Debye): 1.0327
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1141.9149
Zero-point vibrational energy (Hartree): 0.135076
Internal energy at 0 K (Hartree): -384.595455
Internal energy at 298.15 K (Hartree): -384.587715
Enthalpy at 298.15 K (Hartree): -384.58677
Free energy at 298.15 K (Hartree): -384.62731
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1728.4835806441
Atomization energy at 298.15 K (kcal/mol): -1738.737077704
Atomization enthalpy at 298.15 K (kcal/mol): -1748.219366203
Atomization free energy at 298.15 K (kcal/mol): -1612.588943434