Molecule SMILES: CCN=C1OCC2NC12
Rotational constants A, B, C (GHz): 4.5056, 0.94831, 0.8432
Dipole moment mu (Debye): 3.3392
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1418.3536
Zero-point vibrational energy (Hartree): 0.160248
Internal energy at 0 K (Hartree): -419.195375
Internal energy at 298.15 K (Hartree): -419.18686
Enthalpy at 298.15 K (Hartree): -419.185916
Free energy at 298.15 K (Hartree): -419.22979
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1807.0451974081
Atomization energy at 298.15 K (kcal/mol): -1818.588225463
Atomization enthalpy at 298.15 K (kcal/mol): -1829.257133481
Atomization free energy at 298.15 K (kcal/mol): -1678.769807628