Molecule SMILES: CC1(CCCCC1=O)C
Rotational constants A, B, C (GHz): 2.12068, 1.60472, 1.20587
Dipole moment mu (Debye): 2.8057
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1173.3588
Zero-point vibrational energy (Hartree): 0.206282
Internal energy at 0 K (Hartree): -388.341999
Internal energy at 298.15 K (Hartree): -388.332696
Enthalpy at 298.15 K (Hartree): -388.331751
Free energy at 298.15 K (Hartree): -388.375427
Heat capacity at 298.15 K (cal/mol K): 36.479
Atomization energy at 0 K (kcal/mol): -2195.9187997981
Atomization energy at 298.15 K (kcal/mol): -2210.5228167551
Atomization enthalpy at 298.15 K (kcal/mol): -2223.563081284
Atomization free energy at 298.15 K (kcal/mol): -2040.8983489291