Molecule SMILES: CC1C2CC1(CC#C)C2
Rotational constants A, B, C (GHz): 3.19667, 1.11791, 0.98596
Dipole moment mu (Debye): 0.715
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1293.091
Zero-point vibrational energy (Hartree): 0.181671
Internal energy at 0 K (Hartree): -349.87693
Internal energy at 298.15 K (Hartree): -349.867962
Enthalpy at 298.15 K (Hartree): -349.867018
Free energy at 298.15 K (Hartree): -349.910683
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -2041.1022893541
Atomization energy at 298.15 K (kcal/mol): -2054.1400438471
Atomization enthalpy at 298.15 K (kcal/mol): -2065.994943875
Atomization free energy at 298.15 K (kcal/mol): -1899.9127643541