Molecule SMILES: O=CC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 4.82751, 0.98913, 0.95083
Dipole moment mu (Debye): 2.3157
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1245.6151
Zero-point vibrational energy (Hartree): 0.134129
Internal energy at 0 K (Hartree): -384.637546
Internal energy at 298.15 K (Hartree): -384.629073
Enthalpy at 298.15 K (Hartree): -384.628129
Free energy at 298.15 K (Hartree): -384.670902
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1754.896061963
Atomization energy at 298.15 K (kcal/mol): -1764.6895949261
Atomization enthalpy at 298.15 K (kcal/mol): -1774.172510934
Atomization free energy at 298.15 K (kcal/mol): -1639.943315762