Molecule SMILES: CC1CC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.48036, 1.51744, 1.11993
Dipole moment mu (Debye): 0.7652
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1160.7949
Zero-point vibrational energy (Hartree): 0.182373
Internal energy at 0 K (Hartree): -349.895244
Internal energy at 298.15 K (Hartree): -349.886487
Enthalpy at 298.15 K (Hartree): -349.885543
Free energy at 298.15 K (Hartree): -349.928935
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -2052.59448918
Atomization energy at 298.15 K (kcal/mol): -2065.7646480721
Atomization enthalpy at 298.15 K (kcal/mol): -2077.6195481
Atomization free energy at 298.15 K (kcal/mol): -1911.3660586221