Molecule SMILES: c1c[nH]c2c1COC=N2
Rotational constants A, B, C (GHz): 3.81252, 1.62382, 1.14692
Dipole moment mu (Debye): 1.1846
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 989.2316
Zero-point vibrational energy (Hartree): 0.116682
Internal energy at 0 K (Hartree): -416.856213
Internal energy at 298.15 K (Hartree): -416.849455
Enthalpy at 298.15 K (Hartree): -416.848511
Free energy at 298.15 K (Hartree): -416.888005
Heat capacity at 298.15 K (cal/mol K): 25.991
Atomization energy at 0 K (kcal/mol): -1594.9032297781
Atomization energy at 298.15 K (kcal/mol): -1603.99458017
Atomization enthalpy at 298.15 K (kcal/mol): -1612.291504168
Atomization free energy at 298.15 K (kcal/mol): -1491.7238074351