Molecule SMILES: CC1=C(C#C)C2CC2C1
Rotational constants A, B, C (GHz): 2.45083, 1.54426, 1.03067
Dipole moment mu (Debye): 0.8902
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1186.3246
Zero-point vibrational energy (Hartree): 0.158694
Internal energy at 0 K (Hartree): -348.736543
Internal energy at 298.15 K (Hartree): -348.727982
Enthalpy at 298.15 K (Hartree): -348.727038
Free energy at 298.15 K (Hartree): -348.769362
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1953.350803285
Atomization energy at 298.15 K (kcal/mol): -1964.8668484531
Atomization enthalpy at 298.15 K (kcal/mol): -1975.535756471
Atomization free energy at 298.15 K (kcal/mol): -1824.9461466511