Molecule SMILES: C1NC1C1COC=N1
Rotational constants A, B, C (GHz): 4.45204, 1.6151, 1.49269
Dipole moment mu (Debye): 1.1921
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 875.6831
Zero-point vibrational energy (Hartree): 0.133212
Internal energy at 0 K (Hartree): -379.900475
Internal energy at 298.15 K (Hartree): -379.893581
Enthalpy at 298.15 K (Hartree): -379.892636
Free energy at 298.15 K (Hartree): -379.932279
Heat capacity at 298.15 K (cal/mol K): 25.308
Atomization energy at 0 K (kcal/mol): -1526.18346417
Atomization energy at 298.15 K (kcal/mol): -1536.077398573
Atomization enthalpy at 298.15 K (kcal/mol): -1544.967318576
Atomization free energy at 298.15 K (kcal/mol): -1418.767728568