Molecule SMILES: CC(O)C1(C)CCCC1
Rotational constants A, B, C (GHz): 2.21098, 1.26362, 1.23599
Dipole moment mu (Debye): 1.3658
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1256.9021
Zero-point vibrational energy (Hartree): 0.229092
Internal energy at 0 K (Hartree): -389.512134
Internal energy at 298.15 K (Hartree): -389.501885
Enthalpy at 298.15 K (Hartree): -389.500941
Free energy at 298.15 K (Hartree): -389.547211
Heat capacity at 298.15 K (cal/mol K): 39.416
Atomization energy at 0 K (kcal/mol): -2302.3374235991
Atomization energy at 298.15 K (kcal/mol): -2318.12492253
Atomization enthalpy at 298.15 K (kcal/mol): -2332.351806578
Atomization free energy at 298.15 K (kcal/mol): -2134.980773299