Molecule SMILES: CC(=N)OC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.03654, 1.1041, 1.00595
Dipole moment mu (Debye): 2.9301
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1242.5567
Zero-point vibrational energy (Hartree): 0.159588
Internal energy at 0 K (Hartree): -419.140605
Internal energy at 298.15 K (Hartree): -419.132229
Enthalpy at 298.15 K (Hartree): -419.131285
Free energy at 298.15 K (Hartree): -419.174225
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1772.676529478
Atomization energy at 298.15 K (kcal/mol): -1784.306781284
Atomization enthalpy at 298.15 K (kcal/mol): -1794.975689302
Atomization free energy at 298.15 K (kcal/mol): -1643.902270043