Molecule SMILES: OC(CC1CC1O)C#C
Rotational constants A, B, C (GHz): 3.09906, 0.87082, 0.80053
Dipole moment mu (Debye): 2.0172
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1486.9765
Zero-point vibrational energy (Hartree): 0.156344
Internal energy at 0 K (Hartree): -422.963682
Internal energy at 298.15 K (Hartree): -422.953658
Enthalpy at 298.15 K (Hartree): -422.952714
Free energy at 298.15 K (Hartree): -422.999175
Heat capacity at 298.15 K (cal/mol K): 36.926
Atomization energy at 0 K (kcal/mol): -1822.5308645101
Atomization energy at 298.15 K (kcal/mol): -1833.1276089931
Atomization enthalpy at 298.15 K (kcal/mol): -1843.796517011
Atomization free energy at 298.15 K (kcal/mol): -1695.292119598