Molecule SMILES: CN=C1OC=NC(C)=N1
Rotational constants A, B, C (GHz): 3.95715, 1.20663, 0.93537
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1232.7491
Zero-point vibrational energy (Hartree): 0.123457
Internal energy at 0 K (Hartree): -434.102258
Internal energy at 298.15 K (Hartree): -434.093557
Enthalpy at 298.15 K (Hartree): -434.092613
Free energy at 298.15 K (Hartree): -434.136586
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1600.351890425
Atomization energy at 298.15 K (kcal/mol): -1609.111916065
Atomization enthalpy at 298.15 K (kcal/mol): -1618.001836068
Atomization free energy at 298.15 K (kcal/mol): -1491.770243101