Molecule SMILES: CN1C(=N)OC(C)=C1O
Rotational constants A, B, C (GHz): 2.3878, 1.6676, 0.99687
Dipole moment mu (Debye): 3.3378
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1161.9786
Zero-point vibrational energy (Hartree): 0.134395
Internal energy at 0 K (Hartree): -455.170505
Internal energy at 298.15 K (Hartree): -455.160915
Enthalpy at 298.15 K (Hartree): -455.15997
Free energy at 298.15 K (Hartree): -455.20505
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1655.105815729
Atomization energy at 298.15 K (kcal/mol): -1664.196538612
Atomization enthalpy at 298.15 K (kcal/mol): -1673.678827111
Atomization free energy at 298.15 K (kcal/mol): -1540.026940219