Molecule SMILES: CC1(C(O1)(C#C)C#C)C
Rotational constants A, B, C (GHz): 1.92098, 1.77535, 1.06502
Dipole moment mu (Debye): 1.8099
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1159.6724
Zero-point vibrational energy (Hartree): 0.130192
Internal energy at 0 K (Hartree): -384.60654
Internal energy at 298.15 K (Hartree): -384.59658
Enthalpy at 298.15 K (Hartree): -384.595636
Free energy at 298.15 K (Hartree): -384.640697
Heat capacity at 298.15 K (cal/mol K): 37.054
Atomization energy at 0 K (kcal/mol): -1735.439517909
Atomization energy at 298.15 K (kcal/mol): -1744.299944989
Atomization enthalpy at 298.15 K (kcal/mol): -1753.782860997
Atomization free energy at 298.15 K (kcal/mol): -1620.989406417