Molecule SMILES: CN1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 3.26436, 2.28336, 1.36672
Dipole moment mu (Debye): 1.0508
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 845.6595
Zero-point vibrational energy (Hartree): 0.108443
Internal energy at 0 K (Hartree): -415.921111
Internal energy at 298.15 K (Hartree): -415.913818
Enthalpy at 298.15 K (Hartree): -415.912873
Free energy at 298.15 K (Hartree): -415.952898
Heat capacity at 298.15 K (cal/mol K): 25.914
Atomization energy at 0 K (kcal/mol): -1402.799507045
Atomization energy at 298.15 K (kcal/mol): -1410.66533236
Atomization enthalpy at 298.15 K (kcal/mol): -1418.369260353
Atomization free energy at 298.15 K (kcal/mol): -1308.48804189