Molecule SMILES: CC1CC(O1)(C#C)C#C
Rotational constants A, B, C (GHz): 2.30657, 1.41159, 1.01668
Dipole moment mu (Debye): 1.8191
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1210.2832
Zero-point vibrational energy (Hartree): 0.132005
Internal energy at 0 K (Hartree): -384.599768
Internal energy at 298.15 K (Hartree): -384.590399
Enthalpy at 298.15 K (Hartree): -384.589454
Free energy at 298.15 K (Hartree): -384.634196
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1731.190026961
Atomization energy at 298.15 K (kcal/mol): -1740.42131186
Atomization enthalpy at 298.15 K (kcal/mol): -1749.903600359
Atomization free energy at 298.15 K (kcal/mol): -1616.909970408