Molecule SMILES: C1OC1C12NC1C1NC21
Rotational constants A, B, C (GHz): 4.48677, 1.1995, 1.12564
Dipole moment mu (Debye): 3.0085
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1099.5029
Zero-point vibrational energy (Hartree): 0.136231
Internal energy at 0 K (Hartree): -417.86219
Internal energy at 298.15 K (Hartree): -417.854906
Enthalpy at 298.15 K (Hartree): -417.853962
Free energy at 298.15 K (Hartree): -417.894091
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1598.311231157
Atomization energy at 298.15 K (kcal/mol): -1608.8496173031
Atomization enthalpy at 298.15 K (kcal/mol): -1618.332533311
Atomization free energy at 298.15 K (kcal/mol): -1481.8292455231