Molecule SMILES: OC12CCC1C(C2)C#C
Rotational constants A, B, C (GHz): 3.10632, 1.20048, 1.02937
Dipole moment mu (Debye): 0.4496
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1210.1791
Zero-point vibrational energy (Hartree): 0.158148
Internal energy at 0 K (Hartree): -385.830755
Internal energy at 298.15 K (Hartree): -385.822174
Enthalpy at 298.15 K (Hartree): -385.82123
Free energy at 298.15 K (Hartree): -385.864036
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1875.7938284301
Atomization energy at 298.15 K (kcal/mol): -1887.296695909
Atomization enthalpy at 298.15 K (kcal/mol): -1897.965603927
Atomization free energy at 298.15 K (kcal/mol): -1747.423057282