Molecule SMILES: OC12CC1C(CC#C)C2
Rotational constants A, B, C (GHz): 4.47159, 0.89373, 0.81544
Dipole moment mu (Debye): 1.2178
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1411.3756
Zero-point vibrational energy (Hartree): 0.157458
Internal energy at 0 K (Hartree): -385.821906
Internal energy at 298.15 K (Hartree): -385.812915
Enthalpy at 298.15 K (Hartree): -385.811971
Free energy at 298.15 K (Hartree): -385.855637
Heat capacity at 298.15 K (cal/mol K): 34.598
Atomization energy at 0 K (kcal/mol): -1870.2410012891
Atomization energy at 298.15 K (kcal/mol): -1881.486590078
Atomization enthalpy at 298.15 K (kcal/mol): -1892.155498096
Atomization free energy at 298.15 K (kcal/mol): -1742.1526091911