Molecule SMILES: CN=C1NCC11OC1C
Rotational constants A, B, C (GHz): 2.45117, 1.37292, 0.99131
Dipole moment mu (Debye): 3.4497
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1251.981
Zero-point vibrational energy (Hartree): 0.157601
Internal energy at 0 K (Hartree): -419.17614
Internal energy at 298.15 K (Hartree): -419.166678
Enthalpy at 298.15 K (Hartree): -419.165734
Free energy at 298.15 K (Hartree): -419.210526
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -1794.975061793
Atomization energy at 298.15 K (kcal/mol): -1805.923838825
Atomization enthalpy at 298.15 K (kcal/mol): -1816.592746843
Atomization free energy at 298.15 K (kcal/mol): -1666.681474252