Molecule SMILES: C1CC23C=CCC2C3O1
Rotational constants A, B, C (GHz): 3.80963, 1.45018, 1.23414
Dipole moment mu (Debye): 1.3287
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1046.4117
Zero-point vibrational energy (Hartree): 0.162079
Internal energy at 0 K (Hartree): -385.888631
Internal energy at 298.15 K (Hartree): -385.881676
Enthalpy at 298.15 K (Hartree): -385.880732
Free energy at 298.15 K (Hartree): -385.919658
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1912.111539314
Atomization energy at 298.15 K (kcal/mol): -1924.6347364271
Atomization enthalpy at 298.15 K (kcal/mol): -1935.303644445
Atomization free energy at 298.15 K (kcal/mol): -1782.3263628801