Molecule SMILES: NC1COC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.13153, 1.64712, 1.17362
Dipole moment mu (Debye): 3.8881
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 983.1207
Zero-point vibrational energy (Hartree): 0.102323
Internal energy at 0 K (Hartree): -469.947482
Internal energy at 298.15 K (Hartree): -469.940252
Enthalpy at 298.15 K (Hartree): -469.939308
Free energy at 298.15 K (Hartree): -469.979571
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1366.895324592
Atomization energy at 298.15 K (kcal/mol): -1374.800682974
Atomization enthalpy at 298.15 K (kcal/mol): -1382.504610967
Atomization free energy at 298.15 K (kcal/mol): -1270.0236227171