Molecule SMILES: COC1=CN(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.62321, 1.14842, 0.90864
Dipole moment mu (Debye): 2.7996
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1279.1097
Zero-point vibrational energy (Hartree): 0.134855
Internal energy at 0 K (Hartree): -455.153064
Internal energy at 298.15 K (Hartree): -455.143678
Enthalpy at 298.15 K (Hartree): -455.142733
Free energy at 298.15 K (Hartree): -455.188367
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1644.16143126
Atomization energy at 298.15 K (kcal/mol): -1653.3801659791
Atomization enthalpy at 298.15 K (kcal/mol): -1662.8624544781
Atomization free energy at 298.15 K (kcal/mol): -1529.558207572