Molecule SMILES: CCC1(CO1)C#CCO
Rotational constants A, B, C (GHz): 2.74069, 0.80043, 0.67254
Dipole moment mu (Debye): 0.8583
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1702.5656
Zero-point vibrational energy (Hartree): 0.156315
Internal energy at 0 K (Hartree): -422.970593
Internal energy at 298.15 K (Hartree): -422.960182
Enthalpy at 298.15 K (Hartree): -422.959238
Free energy at 298.15 K (Hartree): -423.008288
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1826.8675792091
Atomization energy at 298.15 K (kcal/mol): -1837.221477709
Atomization enthalpy at 298.15 K (kcal/mol): -1847.8903857271
Atomization free energy at 298.15 K (kcal/mol): -1701.010609115