Molecule SMILES: N=C1OC2CCNC12
Rotational constants A, B, C (GHz): 3.79584, 2.06324, 1.66826
Dipole moment mu (Debye): 3.6557
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 803.4409
Zero-point vibrational energy (Hartree): 0.133811
Internal energy at 0 K (Hartree): -379.921096
Internal energy at 298.15 K (Hartree): -379.914714
Enthalpy at 298.15 K (Hartree): -379.913769
Free energy at 298.15 K (Hartree): -379.951637
Heat capacity at 298.15 K (cal/mol K): 25.095
Atomization energy at 0 K (kcal/mol): -1539.123327259
Atomization energy at 298.15 K (kcal/mol): -1549.33854627
Atomization enthalpy at 298.15 K (kcal/mol): -1558.228466273
Atomization free energy at 298.15 K (kcal/mol): -1430.91504779