Molecule SMILES: CCC(CO)N1CC1
Rotational constants A, B, C (GHz): 2.48084, 1.73277, 1.09289
Dipole moment mu (Debye): 1.2036
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1130.0317
Zero-point vibrational energy (Hartree): 0.187823
Internal energy at 0 K (Hartree): -366.227117
Internal energy at 298.15 K (Hartree): -366.217778
Enthalpy at 298.15 K (Hartree): -366.216834
Free energy at 298.15 K (Hartree): -366.261232
Heat capacity at 298.15 K (cal/mol K): 34.221
Atomization energy at 0 K (kcal/mol): -1879.0731904641
Atomization energy at 298.15 K (kcal/mol): -1891.8762565911
Atomization enthalpy at 298.15 K (kcal/mol): -1903.731784128
Atomization free energy at 298.15 K (kcal/mol): -1739.9883306501