Molecule SMILES: CN=C1COC(=NC)N1
Rotational constants A, B, C (GHz): 4.48189, 0.95574, 0.7996
Dipole moment mu (Debye): 0.4349
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1436.2322
Zero-point vibrational energy (Hartree): 0.147212
Internal energy at 0 K (Hartree): -435.293781
Internal energy at 298.15 K (Hartree): -435.284151
Enthalpy at 298.15 K (Hartree): -435.283207
Free energy at 298.15 K (Hartree): -435.329476
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1720.1916767181
Atomization energy at 298.15 K (kcal/mol): -1730.145851985
Atomization enthalpy at 298.15 K (kcal/mol): -1740.221763998
Atomization free energy at 298.15 K (kcal/mol): -1599.096872425