Molecule SMILES: CCC1C=CCC1C=O
Rotational constants A, B, C (GHz): 1.92953, 1.49505, 0.92743
Dipole moment mu (Debye): 2.715
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1313.6238
Zero-point vibrational energy (Hartree): 0.181801
Internal energy at 0 K (Hartree): -387.115135
Internal energy at 298.15 K (Hartree): -387.105759
Enthalpy at 298.15 K (Hartree): -387.104814
Free energy at 298.15 K (Hartree): -387.15009
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -2053.9022179361
Atomization energy at 298.15 K (kcal/mol): -2066.6833212481
Atomization enthalpy at 298.15 K (kcal/mol): -2078.537593767
Atomization free energy at 298.15 K (kcal/mol): -1913.2109350821