Molecule SMILES: O=C1CCNC1C1CO1
Rotational constants A, B, C (GHz): 2.59357, 1.49423, 1.17049
Dipole moment mu (Debye): 2.903
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1091.4189
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -439.075874
Internal energy at 298.15 K (Hartree): -439.067823
Enthalpy at 298.15 K (Hartree): -439.066878
Free energy at 298.15 K (Hartree): -439.109013
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1744.328182894
Atomization energy at 298.15 K (kcal/mol): -1755.273822381
Atomization enthalpy at 298.15 K (kcal/mol): -1765.349106885
Atomization free energy at 298.15 K (kcal/mol): -1621.9896557631