Molecule SMILES: CCN=C1NCC2OC12
Rotational constants A, B, C (GHz): 4.00887, 1.04468, 0.91828
Dipole moment mu (Debye): 3.2757
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1320.0645
Zero-point vibrational energy (Hartree): 0.15983
Internal energy at 0 K (Hartree): -419.197556
Internal energy at 298.15 K (Hartree): -419.188871
Enthalpy at 298.15 K (Hartree): -419.187927
Free energy at 298.15 K (Hartree): -419.231672
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1808.413794537
Atomization energy at 298.15 K (kcal/mol): -1819.850146062
Atomization enthalpy at 298.15 K (kcal/mol): -1830.51905408
Atomization free energy at 298.15 K (kcal/mol): -1679.950779566