Molecule SMILES: CC1(C)C(O)CCC1=O
Rotational constants A, B, C (GHz): 2.15766, 1.63449, 1.1893
Dipole moment mu (Debye): 3.2461
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1129.9644
Zero-point vibrational energy (Hartree): 0.181008
Internal energy at 0 K (Hartree): -424.266885
Internal energy at 298.15 K (Hartree): -424.257196
Enthalpy at 298.15 K (Hartree): -424.256252
Free energy at 298.15 K (Hartree): -424.300895
Heat capacity at 298.15 K (cal/mol K): 36.738
Atomization energy at 0 K (kcal/mol): -2012.4508559231
Atomization energy at 298.15 K (kcal/mol): -2025.0349214091
Atomization enthalpy at 298.15 K (kcal/mol): -2036.8898214371
Atomization free energy at 298.15 K (kcal/mol): -1870.9105533921