Molecule SMILES: COC1OC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.97084, 1.41478, 1.06055
Dipole moment mu (Debye): 3.3052
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1133.6347
Zero-point vibrational energy (Hartree): 0.136799
Internal energy at 0 K (Hartree): -455.121613
Internal energy at 298.15 K (Hartree): -455.11357
Enthalpy at 298.15 K (Hartree): -455.112625
Free energy at 298.15 K (Hartree): -455.154586
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1624.4256457011
Atomization energy at 298.15 K (kcal/mol): -1634.487125007
Atomization enthalpy at 298.15 K (kcal/mol): -1643.969413506
Atomization free energy at 298.15 K (kcal/mol): -1508.360326043