Molecule SMILES: CC1(CCO)CCC1=O
Rotational constants A, B, C (GHz): 2.40837, 1.06093, 0.98889
Dipole moment mu (Debye): 1.6187
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1348.1939
Zero-point vibrational energy (Hartree): 0.180034
Internal energy at 0 K (Hartree): -424.234078
Internal energy at 298.15 K (Hartree): -424.223808
Enthalpy at 298.15 K (Hartree): -424.222864
Free energy at 298.15 K (Hartree): -424.270104
Heat capacity at 298.15 K (cal/mol K): 36.967
Atomization energy at 0 K (kcal/mol): -1991.8641681601
Atomization energy at 298.15 K (kcal/mol): -2004.0836509171
Atomization enthalpy at 298.15 K (kcal/mol): -2015.9385509451
Atomization free energy at 298.15 K (kcal/mol): -1851.588923773