Molecule SMILES: CC1CCCC1(C)C=O
Rotational constants A, B, C (GHz): 1.96143, 1.50843, 1.18118
Dipole moment mu (Debye): 2.6202
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1212.3892
Zero-point vibrational energy (Hartree): 0.205254
Internal energy at 0 K (Hartree): -388.325715
Internal energy at 298.15 K (Hartree): -388.316013
Enthalpy at 298.15 K (Hartree): -388.315069
Free energy at 298.15 K (Hartree): -388.360743
Heat capacity at 298.15 K (cal/mol K): 36.745
Atomization energy at 0 K (kcal/mol): -2185.7004432421
Atomization energy at 298.15 K (kcal/mol): -2200.0540841081
Atomization enthalpy at 298.15 K (kcal/mol): -2213.094976146
Atomization free energy at 298.15 K (kcal/mol): -2031.6840067731