Molecule SMILES: C1NC1C12OC1C1NC21
Rotational constants A, B, C (GHz): 4.08138, 1.25865, 1.14595
Dipole moment mu (Debye): 2.5477
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1090.6914
Zero-point vibrational energy (Hartree): 0.136033
Internal energy at 0 K (Hartree): -417.864758
Internal energy at 298.15 K (Hartree): -417.857351
Enthalpy at 298.15 K (Hartree): -417.856407
Free energy at 298.15 K (Hartree): -417.897206
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1599.922674269
Atomization energy at 298.15 K (kcal/mol): -1610.383876808
Atomization enthalpy at 298.15 K (kcal/mol): -1619.866792816
Atomization free energy at 298.15 K (kcal/mol): -1483.783936058