Molecule SMILES: CC#CC1(CC#C)CO1
Rotational constants A, B, C (GHz): 1.84929, 1.25925, 0.83349
Dipole moment mu (Debye): 2.1895
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1417.3085
Zero-point vibrational energy (Hartree): 0.131748
Internal energy at 0 K (Hartree): -384.606916
Internal energy at 298.15 K (Hartree): -384.596801
Enthalpy at 298.15 K (Hartree): -384.595857
Free energy at 298.15 K (Hartree): -384.644113
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1735.6754612931
Atomization energy at 298.15 K (kcal/mol): -1744.4386244781
Atomization enthalpy at 298.15 K (kcal/mol): -1753.921540486
Atomization free energy at 298.15 K (kcal/mol): -1623.1329771611