Molecule SMILES: CN=C1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.64829, 1.47561, 1.29478
Dipole moment mu (Debye): 2.3591
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1011.8094
Zero-point vibrational energy (Hartree): 0.136885
Internal energy at 0 K (Hartree): -417.926666
Internal energy at 298.15 K (Hartree): -417.919448
Enthalpy at 298.15 K (Hartree): -417.918504
Free energy at 298.15 K (Hartree): -417.958396
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1638.7705014411
Atomization energy at 298.15 K (kcal/mol): -1649.350303181
Atomization enthalpy at 298.15 K (kcal/mol): -1658.833219189
Atomization free energy at 298.15 K (kcal/mol): -1522.181211768