Molecule SMILES: COC1=CC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.76326, 0.99671, 0.65133
Dipole moment mu (Debye): 2.5261
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1587.6304
Zero-point vibrational energy (Hartree): 0.082378
Internal energy at 0 K (Hartree): -489.960319
Internal energy at 298.15 K (Hartree): -489.948747
Enthalpy at 298.15 K (Hartree): -489.947802
Free energy at 298.15 K (Hartree): -490.00376
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1387.2215961201
Atomization energy at 298.15 K (kcal/mol): -1391.5137576801
Atomization enthalpy at 298.15 K (kcal/mol): -1398.6240621591
Atomization free energy at 298.15 K (kcal/mol): -1304.210940546