Molecule SMILES: N=C1OC2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.71833, 1.84557, 1.46874
Dipole moment mu (Debye): 3.6784
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 906.7876
Zero-point vibrational energy (Hartree): 0.115874
Internal energy at 0 K (Hartree): -453.975797
Internal energy at 298.15 K (Hartree): -453.969399
Enthalpy at 298.15 K (Hartree): -453.968454
Free energy at 298.15 K (Hartree): -454.00663
Heat capacity at 298.15 K (cal/mol K): 25.761
Atomization energy at 0 K (kcal/mol): -1533.2674132711
Atomization energy at 298.15 K (kcal/mol): -1542.584039394
Atomization enthalpy at 298.15 K (kcal/mol): -1550.880335883
Atomization free energy at 298.15 K (kcal/mol): -1429.230186125