Molecule SMILES: O=CNC1=NCC2OC12
Rotational constants A, B, C (GHz): 4.35382, 1.10982, 0.93422
Dipole moment mu (Debye): 4.4575
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1193.7405
Zero-point vibrational energy (Hartree): 0.113353
Internal energy at 0 K (Hartree): -453.9487
Internal energy at 298.15 K (Hartree): -453.941156
Enthalpy at 298.15 K (Hartree): -453.940212
Free energy at 298.15 K (Hartree): -453.981485
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1516.263801898
Atomization energy at 298.15 K (kcal/mol): -1524.861302707
Atomization enthalpy at 298.15 K (kcal/mol): -1533.158226705
Atomization free energy at 298.15 K (kcal/mol): -1413.45147232