Molecule SMILES: CC12CCC1C(O2)C#C
Rotational constants A, B, C (GHz): 3.03705, 1.30853, 1.09413
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1168.8679
Zero-point vibrational energy (Hartree): 0.157527
Internal energy at 0 K (Hartree): -385.829397
Internal energy at 298.15 K (Hartree): -385.820705
Enthalpy at 298.15 K (Hartree): -385.819761
Free energy at 298.15 K (Hartree): -385.862756
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1874.941671208
Atomization energy at 298.15 K (kcal/mol): -1886.3748851881
Atomization enthalpy at 298.15 K (kcal/mol): -1897.043793206
Atomization free energy at 298.15 K (kcal/mol): -1746.6198457621