Molecule SMILES: CC(=N)OC1=COC=N1
Rotational constants A, B, C (GHz): 4.99309, 1.04041, 0.86562
Dipole moment mu (Debye): 1.9629
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1273.516
Zero-point vibrational energy (Hartree): 0.113055
Internal energy at 0 K (Hartree): -453.978931
Internal energy at 298.15 K (Hartree): -453.971004
Enthalpy at 298.15 K (Hartree): -453.97006
Free energy at 298.15 K (Hartree): -454.012246
Heat capacity at 298.15 K (cal/mol K): 28.547
Atomization energy at 0 K (kcal/mol): -1535.234026477
Atomization energy at 298.15 K (kcal/mol): -1543.591191339
Atomization enthalpy at 298.15 K (kcal/mol): -1551.888115337
Atomization free energy at 298.15 K (kcal/mol): -1432.754276669