Molecule SMILES: OC12CC1CC2CC#C
Rotational constants A, B, C (GHz): 3.50639, 0.99745, 0.89632
Dipole moment mu (Debye): 1.2561
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1336.3417
Zero-point vibrational energy (Hartree): 0.157431
Internal energy at 0 K (Hartree): -385.822333
Internal energy at 298.15 K (Hartree): -385.813282
Enthalpy at 298.15 K (Hartree): -385.812338
Free energy at 298.15 K (Hartree): -385.856182
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1870.5089476321
Atomization energy at 298.15 K (kcal/mol): -1881.7168858811
Atomization enthalpy at 298.15 K (kcal/mol): -1892.385793899
Atomization free energy at 298.15 K (kcal/mol): -1742.4946015961