Molecule SMILES: O=C1COCCC2NC12
Rotational constants A, B, C (GHz): 2.10819, 1.96224, 1.15901
Dipole moment mu (Debye): 4.4246
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1058.7623
Zero-point vibrational energy (Hartree): 0.149087
Internal energy at 0 K (Hartree): -439.062743
Internal energy at 298.15 K (Hartree): -439.054944
Enthalpy at 298.15 K (Hartree): -439.054
Free energy at 298.15 K (Hartree): -439.095437
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1736.0883622151
Atomization energy at 298.15 K (kcal/mol): -1747.19213397
Atomization enthalpy at 298.15 K (kcal/mol): -1757.268045983
Atomization free energy at 298.15 K (kcal/mol): -1613.470593579