Molecule SMILES: C(C(CN)(C#N)O)N
Rotational constants A, B, C (GHz): 2.72675, 1.69317, 1.322
Dipole moment mu (Debye): 4.9797
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 987.1203
Zero-point vibrational energy (Hartree): 0.142431
Internal energy at 0 K (Hartree): -397.175057
Internal energy at 298.15 K (Hartree): -397.165942
Enthalpy at 298.15 K (Hartree): -397.164998
Free energy at 298.15 K (Hartree): -397.208373
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1549.53934915
Atomization energy at 298.15 K (kcal/mol): -1558.927511299
Atomization enthalpy at 298.15 K (kcal/mol): -1568.411054816
Atomization free energy at 298.15 K (kcal/mol): -1436.078819351