Molecule SMILES: CN=C1OC2CN(C)C12
Rotational constants A, B, C (GHz): 2.94426, 1.35595, 1.08938
Dipole moment mu (Debye): 1.4834
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1174.7139
Zero-point vibrational energy (Hartree): 0.158799
Internal energy at 0 K (Hartree): -419.16587
Internal energy at 298.15 K (Hartree): -419.157006
Enthalpy at 298.15 K (Hartree): -419.156062
Free energy at 298.15 K (Hartree): -419.199935
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1788.530544363
Atomization energy at 298.15 K (kcal/mol): -1799.854571777
Atomization enthalpy at 298.15 K (kcal/mol): -1810.523479795
Atomization free energy at 298.15 K (kcal/mol): -1660.035526433