Molecule SMILES: CC#CC1(O)CCC1C
Rotational constants A, B, C (GHz): 2.23127, 1.0767, 0.98556
Dipole moment mu (Debye): 1.7926
Isotropic polarizability alpha (Bohr^3): 87.78
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1400.6041
Zero-point vibrational energy (Hartree): 0.179765
Internal energy at 0 K (Hartree): -387.062848
Internal energy at 298.15 K (Hartree): -387.052211
Enthalpy at 298.15 K (Hartree): -387.051267
Free energy at 298.15 K (Hartree): -387.10014
Heat capacity at 298.15 K (cal/mol K): 38.134
Atomization energy at 0 K (kcal/mol): -2021.091654853
Atomization energy at 298.15 K (kcal/mol): -2033.0814693161
Atomization enthalpy at 298.15 K (kcal/mol): -2044.936369344
Atomization free energy at 298.15 K (kcal/mol): -1881.8668605321