Molecule SMILES: N=C1OCC11CN2CC12
Rotational constants A, B, C (GHz): 3.18163, 1.47857, 1.22388
Dipole moment mu (Debye): 1.5241
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1031.5869
Zero-point vibrational energy (Hartree): 0.137354
Internal energy at 0 K (Hartree): -417.950238
Internal energy at 298.15 K (Hartree): -417.942891
Enthalpy at 298.15 K (Hartree): -417.941947
Free energy at 298.15 K (Hartree): -417.982227
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1653.5621435891
Atomization energy at 298.15 K (kcal/mol): -1664.060996668
Atomization enthalpy at 298.15 K (kcal/mol): -1673.543912676
Atomization free energy at 298.15 K (kcal/mol): -1537.135378747