Molecule SMILES: O=CC1CC2OC=NC12
Rotational constants A, B, C (GHz): 2.92699, 1.53855, 1.37132
Dipole moment mu (Debye): 2.9662
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 970.2697
Zero-point vibrational energy (Hartree): 0.125342
Internal energy at 0 K (Hartree): -437.893796
Internal energy at 298.15 K (Hartree): -437.886501
Enthalpy at 298.15 K (Hartree): -437.885557
Free energy at 298.15 K (Hartree): -437.926415
Heat capacity at 298.15 K (cal/mol K): 27.045
Atomization energy at 0 K (kcal/mol): -1630.4152191061
Atomization energy at 298.15 K (kcal/mol): -1640.0581499091
Atomization enthalpy at 298.15 K (kcal/mol): -1648.948069912
Atomization free energy at 298.15 K (kcal/mol): -1521.1213490671