Molecule SMILES: OC1CNCC(=N)OC1
Rotational constants A, B, C (GHz): 3.01065, 1.25144, 0.95214
Dipole moment mu (Debye): 2.8657
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1222.683
Zero-point vibrational energy (Hartree): 0.16139
Internal energy at 0 K (Hartree): -456.338219
Internal energy at 298.15 K (Hartree): -456.329728
Enthalpy at 298.15 K (Hartree): -456.328784
Free energy at 298.15 K (Hartree): -456.371349
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1760.005240241
Atomization energy at 298.15 K (kcal/mol): -1771.562701003
Atomization enthalpy at 298.15 K (kcal/mol): -1782.231609021
Atomization free energy at 298.15 K (kcal/mol): -1630.6674777241