Molecule SMILES: COC1(C)CCCC1=O
Rotational constants A, B, C (GHz): 2.12225, 1.55165, 1.35046
Dipole moment mu (Debye): 1.6753
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1118.3852
Zero-point vibrational energy (Hartree): 0.18128
Internal energy at 0 K (Hartree): -424.255712
Internal energy at 298.15 K (Hartree): -424.246208
Enthalpy at 298.15 K (Hartree): -424.245264
Free energy at 298.15 K (Hartree): -424.289661
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -2005.4396978661
Atomization energy at 298.15 K (kcal/mol): -2018.1398525171
Atomization enthalpy at 298.15 K (kcal/mol): -2029.994752545
Atomization free energy at 298.15 K (kcal/mol): -1863.8611172861