Molecule SMILES: COCC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 3.94289, 1.00077, 0.93199
Dipole moment mu (Debye): 2.4487
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1270.4906
Zero-point vibrational energy (Hartree): 0.111509
Internal energy at 0 K (Hartree): -491.052698
Internal energy at 298.15 K (Hartree): -491.044308
Enthalpy at 298.15 K (Hartree): -491.043364
Free energy at 298.15 K (Hartree): -491.087077
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1444.8476301171
Atomization energy at 298.15 K (kcal/mol): -1452.913630803
Atomization enthalpy at 298.15 K (kcal/mol): -1461.2105548011
Atomization free energy at 298.15 K (kcal/mol): -1342.7795262131