Molecule SMILES: N=C1OC2(CC2)C2CN12
Rotational constants A, B, C (GHz): 3.13161, 1.57684, 1.22422
Dipole moment mu (Debye): 4.1384
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1028.7131
Zero-point vibrational energy (Hartree): 0.137031
Internal energy at 0 K (Hartree): -417.980055
Internal energy at 298.15 K (Hartree): -417.972785
Enthalpy at 298.15 K (Hartree): -417.971841
Free energy at 298.15 K (Hartree): -418.011828
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1672.272579442
Atomization energy at 298.15 K (kcal/mol): -1682.819750714
Atomization enthalpy at 298.15 K (kcal/mol): -1692.302666722
Atomization free energy at 298.15 K (kcal/mol): -1555.710272656