Molecule SMILES: CC1CC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.48598, 1.35428, 1.0452
Dipole moment mu (Debye): 1.7611
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1208.3062
Zero-point vibrational energy (Hartree): 0.157069
Internal energy at 0 K (Hartree): -385.829013
Internal energy at 298.15 K (Hartree): -385.819977
Enthalpy at 298.15 K (Hartree): -385.819033
Free energy at 298.15 K (Hartree): -385.862715
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1874.700707752
Atomization energy at 298.15 K (kcal/mol): -1885.9180586361
Atomization enthalpy at 298.15 K (kcal/mol): -1896.586966654
Atomization free energy at 298.15 K (kcal/mol): -1746.5941178931