Molecule SMILES: CC#CC12CCCC1O2
Rotational constants A, B, C (GHz): 4.42343, 0.8797, 0.81693
Dipole moment mu (Debye): 1.9259
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1486.1501
Zero-point vibrational energy (Hartree): 0.159054
Internal energy at 0 K (Hartree): -385.870478
Internal energy at 298.15 K (Hartree): -385.861574
Enthalpy at 298.15 K (Hartree): -385.86063
Free energy at 298.15 K (Hartree): -385.905153
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -1900.7203684371
Atomization energy at 298.15 K (kcal/mol): -1912.0205505091
Atomization enthalpy at 298.15 K (kcal/mol): -1922.689458527
Atomization free energy at 298.15 K (kcal/mol): -1773.2243448351