Molecule SMILES: CC(N)C1=C(N)N=NO1
Rotational constants A, B, C (GHz): 2.63387, 1.29671, 1.06098
Dipole moment mu (Debye): 4.9962
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1182.272
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -451.294622
Internal energy at 298.15 K (Hartree): -451.285386
Enthalpy at 298.15 K (Hartree): -451.284442
Free energy at 298.15 K (Hartree): -451.329399
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1572.115240443
Atomization energy at 298.15 K (kcal/mol): -1581.427474003
Atomization enthalpy at 298.15 K (kcal/mol): -1590.910390011
Atomization free energy at 298.15 K (kcal/mol): -1456.8217568551