Molecule SMILES: C#CC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.15145, 1.40647, 1.32334
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1043.7941
Zero-point vibrational energy (Hartree): 0.161434
Internal energy at 0 K (Hartree): -385.869036
Internal energy at 298.15 K (Hartree): -385.861614
Enthalpy at 298.15 K (Hartree): -385.86067
Free energy at 298.15 K (Hartree): -385.900744
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1899.8155004591
Atomization energy at 298.15 K (kcal/mol): -1912.0456508691
Atomization enthalpy at 298.15 K (kcal/mol): -1922.714558887
Atomization free energy at 298.15 K (kcal/mol): -1770.457657654