Molecule SMILES: O=C1CC2OCCNC12
Rotational constants A, B, C (GHz): 2.65216, 1.64585, 1.28193
Dipole moment mu (Debye): 3.6774
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1021.8151
Zero-point vibrational energy (Hartree): 0.149447
Internal energy at 0 K (Hartree): -439.079222
Internal energy at 298.15 K (Hartree): -439.07178
Enthalpy at 298.15 K (Hartree): -439.070836
Free energy at 298.15 K (Hartree): -439.111171
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1746.4290830261
Atomization energy at 298.15 K (kcal/mol): -1757.756875494
Atomization enthalpy at 298.15 K (kcal/mol): -1767.832787507
Atomization free energy at 298.15 K (kcal/mol): -1623.3438201851