Molecule SMILES: CC1CCC=CCC1=O
Rotational constants A, B, C (GHz): 2.32958, 1.56503, 1.04528
Dipole moment mu (Debye): 2.7178
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1198.8439
Zero-point vibrational energy (Hartree): 0.183392
Internal energy at 0 K (Hartree): -387.126775
Internal energy at 298.15 K (Hartree): -387.117942
Enthalpy at 298.15 K (Hartree): -387.116998
Free energy at 298.15 K (Hartree): -387.160238
Heat capacity at 298.15 K (cal/mol K): 33.888
Atomization energy at 0 K (kcal/mol): -2061.2064226961
Atomization energy at 298.15 K (kcal/mol): -2074.3282633951
Atomization enthalpy at 298.15 K (kcal/mol): -2086.183163423
Atomization free energy at 298.15 K (kcal/mol): -1919.5788964141