Molecule SMILES: CCC1C(C)CCC1=O
Rotational constants A, B, C (GHz): 1.96042, 1.53552, 0.97905
Dipole moment mu (Debye): 2.7344
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1307.1495
Zero-point vibrational energy (Hartree): 0.205604
Internal energy at 0 K (Hartree): -388.337895
Internal energy at 298.15 K (Hartree): -388.328187
Enthalpy at 298.15 K (Hartree): -388.327242
Free energy at 298.15 K (Hartree): -388.372477
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -2193.3435028621
Atomization energy at 298.15 K (kcal/mol): -2207.6933786741
Atomization enthalpy at 298.15 K (kcal/mol): -2220.733643203
Atomization free energy at 298.15 K (kcal/mol): -2039.0471973791