Molecule SMILES: N=C1OC=C2CC=CN12
Rotational constants A, B, C (GHz): 3.43322, 1.70345, 1.14659
Dipole moment mu (Debye): 3.4223
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 997.5917
Zero-point vibrational energy (Hartree): 0.115019
Internal energy at 0 K (Hartree): -416.834399
Internal energy at 298.15 K (Hartree): -416.827628
Enthalpy at 298.15 K (Hartree): -416.826684
Free energy at 298.15 K (Hartree): -416.865585
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1581.2147484521
Atomization energy at 298.15 K (kcal/mol): -1590.297941227
Atomization enthalpy at 298.15 K (kcal/mol): -1598.594865225
Atomization free energy at 298.15 K (kcal/mol): -1477.655055655