Molecule SMILES: C#CC1CC2CCC=C12
Rotational constants A, B, C (GHz): 3.51349, 1.19387, 0.99134
Dipole moment mu (Debye): 0.7154
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1228.8408
Zero-point vibrational energy (Hartree): 0.159863
Internal energy at 0 K (Hartree): -348.705963
Internal energy at 298.15 K (Hartree): -348.697949
Enthalpy at 298.15 K (Hartree): -348.697005
Free energy at 298.15 K (Hartree): -348.738509
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1934.161578065
Atomization energy at 298.15 K (kcal/mol): -1946.0208706561
Atomization enthalpy at 298.15 K (kcal/mol): -1956.689778674
Atomization free energy at 298.15 K (kcal/mol): -1805.5856114741