Molecule SMILES: N=C1OCCC2NC12
Rotational constants A, B, C (GHz): 3.22583, 2.35184, 1.52192
Dipole moment mu (Debye): 3.5602
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 826.652
Zero-point vibrational energy (Hartree): 0.133659
Internal energy at 0 K (Hartree): -379.90841
Internal energy at 298.15 K (Hartree): -379.901811
Enthalpy at 298.15 K (Hartree): -379.900867
Free energy at 298.15 K (Hartree): -379.93928
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1531.162748085
Atomization energy at 298.15 K (kcal/mol): -1541.241797643
Atomization enthalpy at 298.15 K (kcal/mol): -1550.132345155
Atomization free energy at 298.15 K (kcal/mol): -1423.160919077