Molecule SMILES: CCCCC1CC1C=O
Rotational constants A, B, C (GHz): 4.12166, 0.57451, 0.53026
Dipole moment mu (Debye): 3.4082
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 2129.6205
Zero-point vibrational energy (Hartree): 0.203999
Internal energy at 0 K (Hartree): -388.300001
Internal energy at 298.15 K (Hartree): -388.289489
Enthalpy at 298.15 K (Hartree): -388.288545
Free energy at 298.15 K (Hartree): -388.336714
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -2169.5646768161
Atomization energy at 298.15 K (kcal/mol): -2183.4100353921
Atomization enthalpy at 298.15 K (kcal/mol): -2196.45092743
Atomization free energy at 298.15 K (kcal/mol): -2016.605593012