Molecule SMILES: C1NC23C1NC1C2OC31
Rotational constants A, B, C (GHz): 3.13877, 1.97915, 1.47338
Dipole moment mu (Debye): 1.8929
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 886.4316
Zero-point vibrational energy (Hartree): 0.138758
Internal energy at 0 K (Hartree): -417.871951
Internal energy at 298.15 K (Hartree): -417.865786
Enthalpy at 298.15 K (Hartree): -417.864842
Free energy at 298.15 K (Hartree): -417.902121
Heat capacity at 298.15 K (cal/mol K): 26.535
Atomization energy at 0 K (kcal/mol): -1604.436346506
Atomization energy at 298.15 K (kcal/mol): -1615.6769152231
Atomization enthalpy at 298.15 K (kcal/mol): -1625.159831231
Atomization free energy at 298.15 K (kcal/mol): -1486.868142793