Molecule SMILES: CC1=CCC2CCC1O2
Rotational constants A, B, C (GHz): 2.58531, 1.71036, 1.35135
Dipole moment mu (Debye): 1.397
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1055.0623
Zero-point vibrational energy (Hartree): 0.185457
Internal energy at 0 K (Hartree): -387.121128
Internal energy at 298.15 K (Hartree): -387.113379
Enthalpy at 298.15 K (Hartree): -387.112434
Free energy at 298.15 K (Hartree): -387.153083
Heat capacity at 298.15 K (cal/mol K): 31.236
Atomization energy at 0 K (kcal/mol): -2057.6628793731
Atomization energy at 298.15 K (kcal/mol): -2071.4649398281
Atomization enthalpy at 298.15 K (kcal/mol): -2083.319212347
Atomization free energy at 298.15 K (kcal/mol): -1915.0890695191