Molecule SMILES: CC1(C)CC1C#C
Rotational constants A, B, C (GHz): 4.81793, 1.84886, 1.65677
Dipole moment mu (Debye): 0.9315
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 825.8861
Zero-point vibrational energy (Hartree): 0.146088
Internal energy at 0 K (Hartree): -272.548325
Internal energy at 298.15 K (Hartree): -272.540333
Enthalpy at 298.15 K (Hartree): -272.539389
Free energy at 298.15 K (Hartree): -272.579699
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1642.938416219
Atomization energy at 298.15 K (kcal/mol): -1653.033153502
Atomization enthalpy at 298.15 K (kcal/mol): -1662.517324528
Atomization free energy at 298.15 K (kcal/mol): -1531.88124589