Molecule SMILES: CN=C1OCC11NC1C
Rotational constants A, B, C (GHz): 2.49682, 1.3358, 0.99741
Dipole moment mu (Debye): 2.9541
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1255.5675
Zero-point vibrational energy (Hartree): 0.158312
Internal energy at 0 K (Hartree): -419.17392
Internal energy at 298.15 K (Hartree): -419.164593
Enthalpy at 298.15 K (Hartree): -419.163649
Free energy at 298.15 K (Hartree): -419.208365
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1793.5819918131
Atomization energy at 298.15 K (kcal/mol): -1804.61548256
Atomization enthalpy at 298.15 K (kcal/mol): -1815.284390578
Atomization free energy at 298.15 K (kcal/mol): -1665.325427303