Molecule SMILES: N=C1OCC2C3C1CN23
Rotational constants A, B, C (GHz): 3.12813, 1.77134, 1.38322
Dipole moment mu (Debye): 2.0258
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 936.7014
Zero-point vibrational energy (Hartree): 0.139546
Internal energy at 0 K (Hartree): -417.971357
Internal energy at 298.15 K (Hartree): -417.964702
Enthalpy at 298.15 K (Hartree): -417.963757
Free energy at 298.15 K (Hartree): -418.002397
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1666.8145061601
Atomization energy at 298.15 K (kcal/mol): -1677.747595467
Atomization enthalpy at 298.15 K (kcal/mol): -1687.229883966
Atomization free energy at 298.15 K (kcal/mol): -1549.792235277