Molecule SMILES: CC12NC1CC2OC=N
Rotational constants A, B, C (GHz): 3.26722, 1.02617, 0.90387
Dipole moment mu (Debye): 4.8007
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1349.1424
Zero-point vibrational energy (Hartree): 0.158576
Internal energy at 0 K (Hartree): -419.158772
Internal energy at 298.15 K (Hartree): -419.149781
Enthalpy at 298.15 K (Hartree): -419.148837
Free energy at 298.15 K (Hartree): -419.193467
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -1784.076485481
Atomization energy at 298.15 K (kcal/mol): -1795.3208192521
Atomization enthalpy at 298.15 K (kcal/mol): -1805.98972727
Atomization free energy at 298.15 K (kcal/mol): -1655.976798221