Molecule SMILES: CC(N)C1=NC(O)=NO1
Rotational constants A, B, C (GHz): 4.16694, 0.99734, 0.94837
Dipole moment mu (Debye): 3.5992
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1269.1751
Zero-point vibrational energy (Hartree): 0.1247
Internal energy at 0 K (Hartree): -471.205099
Internal energy at 298.15 K (Hartree): -471.196469
Enthalpy at 298.15 K (Hartree): -471.195525
Free energy at 298.15 K (Hartree): -471.238998
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1528.2096907311
Atomization energy at 298.15 K (kcal/mol): -1537.013642001
Atomization enthalpy at 298.15 K (kcal/mol): -1545.903562004
Atomization free energy at 298.15 K (kcal/mol): -1419.102818374