Molecule SMILES: CC1(C)CC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.45045, 1.01141, 0.96805
Dipole moment mu (Debye): 0.8724
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1343.734
Zero-point vibrational energy (Hartree): 0.181011
Internal energy at 0 K (Hartree): -349.940836
Internal energy at 298.15 K (Hartree): -349.931422
Enthalpy at 298.15 K (Hartree): -349.930478
Free energy at 298.15 K (Hartree): -349.97467
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -2081.203879508
Atomization energy at 298.15 K (kcal/mol): -2093.9617649871
Atomization enthalpy at 298.15 K (kcal/mol): -2105.816665015
Atomization free energy at 298.15 K (kcal/mol): -1940.0651827371