Molecule SMILES: OC1CC1C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.26798, 1.45989, 1.16121
Dipole moment mu (Debye): 1.9286
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1148.9092
Zero-point vibrational energy (Hartree): 0.157134
Internal energy at 0 K (Hartree): -385.819558
Internal energy at 298.15 K (Hartree): -385.810447
Enthalpy at 298.15 K (Hartree): -385.809503
Free energy at 298.15 K (Hartree): -385.853168
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1868.767610157
Atomization energy at 298.15 K (kcal/mol): -1879.9378978661
Atomization enthalpy at 298.15 K (kcal/mol): -1890.606805884
Atomization free energy at 298.15 K (kcal/mol): -1740.6032894701