Molecule SMILES: O=C1C(CC11CC1)C#C
Rotational constants A, B, C (GHz): 3.39013, 1.14456, 0.98867
Dipole moment mu (Debye): 2.966
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1224.1461
Zero-point vibrational energy (Hartree): 0.134018
Internal energy at 0 K (Hartree): -384.651537
Internal energy at 298.15 K (Hartree): -384.642906
Enthalpy at 298.15 K (Hartree): -384.641962
Free energy at 298.15 K (Hartree): -384.685302
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1763.6755403821
Atomization energy at 298.15 K (kcal/mol): -1773.3699269231
Atomization enthalpy at 298.15 K (kcal/mol): -1782.852842931
Atomization free energy at 298.15 K (kcal/mol): -1648.9794453621