Molecule SMILES: CN=CN(C)C(=N)OC
Rotational constants A, B, C (GHz): 4.13371, 0.82461, 0.70496
Dipole moment mu (Debye): 0.3423
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1633.8014
Zero-point vibrational energy (Hartree): 0.169189
Internal energy at 0 K (Hartree): -436.472751
Internal energy at 298.15 K (Hartree): -436.461984
Enthalpy at 298.15 K (Hartree): -436.46104
Free energy at 298.15 K (Hartree): -436.509339
Heat capacity at 298.15 K (cal/mol K): 36.903
Atomization energy at 0 K (kcal/mol): -1832.154342534
Atomization energy at 298.15 K (kcal/mol): -1843.172145556
Atomization enthalpy at 298.15 K (kcal/mol): -1854.4340495791
Atomization free energy at 298.15 K (kcal/mol): -1698.248942006