Molecule SMILES: CCC#CC12CC1CO2
Rotational constants A, B, C (GHz): 4.88218, 0.70592, 0.67868
Dipole moment mu (Debye): 1.7945
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1745.552
Zero-point vibrational energy (Hartree): 0.157946
Internal energy at 0 K (Hartree): -385.823383
Internal energy at 298.15 K (Hartree): -385.814192
Enthalpy at 298.15 K (Hartree): -385.813247
Free energy at 298.15 K (Hartree): -385.859331
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -1871.167832082
Atomization energy at 298.15 K (kcal/mol): -1882.2879190711
Atomization enthalpy at 298.15 K (kcal/mol): -1892.95619958
Atomization free energy at 298.15 K (kcal/mol): -1744.4706274371