Molecule SMILES: C1C2NC2C2=C1N=CO2
Rotational constants A, B, C (GHz): 4.00127, 1.61104, 1.25363
Dipole moment mu (Debye): 2.7798
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 949.2954
Zero-point vibrational energy (Hartree): 0.116622
Internal energy at 0 K (Hartree): -416.803704
Internal energy at 298.15 K (Hartree): -416.797618
Enthalpy at 298.15 K (Hartree): -416.796674
Free energy at 298.15 K (Hartree): -416.834124
Heat capacity at 298.15 K (cal/mol K): 24.609
Atomization energy at 0 K (kcal/mol): -1561.953359697
Atomization energy at 298.15 K (kcal/mol): -1571.4663961371
Atomization enthalpy at 298.15 K (kcal/mol): -1579.763320135
Atomization free energy at 298.15 K (kcal/mol): -1457.912995006