Molecule SMILES: CC#CC12CCC1CO2
Rotational constants A, B, C (GHz): 3.45109, 0.9893, 0.88607
Dipole moment mu (Debye): 1.8222
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1405.1997
Zero-point vibrational energy (Hartree): 0.158196
Internal energy at 0 K (Hartree): -385.834341
Internal energy at 298.15 K (Hartree): -385.825227
Enthalpy at 298.15 K (Hartree): -385.824282
Free energy at 298.15 K (Hartree): -385.870189
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1878.0440757041
Atomization energy at 298.15 K (kcal/mol): -1889.2124808861
Atomization enthalpy at 298.15 K (kcal/mol): -1899.880761395
Atomization free energy at 298.15 K (kcal/mol): -1751.2841201591