Molecule SMILES: OC1(CC#C)CC2CC12
Rotational constants A, B, C (GHz): 3.97804, 1.08632, 1.03704
Dipole moment mu (Debye): 1.2166
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1216.0388
Zero-point vibrational energy (Hartree): 0.15764
Internal energy at 0 K (Hartree): -385.827618
Internal energy at 298.15 K (Hartree): -385.818891
Enthalpy at 298.15 K (Hartree): -385.817947
Free energy at 298.15 K (Hartree): -385.860788
Heat capacity at 298.15 K (cal/mol K): 34.241
Atomization energy at 0 K (kcal/mol): -1873.825332697
Atomization energy at 298.15 K (kcal/mol): -1885.236583862
Atomization enthalpy at 298.15 K (kcal/mol): -1895.90549188
Atomization free energy at 298.15 K (kcal/mol): -1745.38490805