Molecule SMILES: COC1=C(N)NC(=N)O1
Rotational constants A, B, C (GHz): 2.42649, 1.46077, 0.95142
Dipole moment mu (Debye): 3.7155
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1201.4714
Zero-point vibrational energy (Hartree): 0.124361
Internal energy at 0 K (Hartree): -471.205694
Internal energy at 298.15 K (Hartree): -471.196708
Enthalpy at 298.15 K (Hartree): -471.195764
Free energy at 298.15 K (Hartree): -471.23952
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1528.583058586
Atomization energy at 298.15 K (kcal/mol): -1537.163616652
Atomization enthalpy at 298.15 K (kcal/mol): -1546.053536655
Atomization free energy at 298.15 K (kcal/mol): -1419.4303780721