Molecule SMILES: OC12C3C4C1CC2CN34
Rotational constants A, B, C (GHz): 2.56739, 2.08514, 1.82273
Dipole moment mu (Debye): 2.1817
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 859.1433
Zero-point vibrational energy (Hartree): 0.149964
Internal energy at 0 K (Hartree): -401.88793
Internal energy at 298.15 K (Hartree): -401.881398
Enthalpy at 298.15 K (Hartree): -401.880453
Free energy at 298.15 K (Hartree): -401.918295
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1763.067484161
Atomization energy at 298.15 K (kcal/mol): -1774.966937328
Atomization enthalpy at 298.15 K (kcal/mol): -1785.042221832
Atomization free energy at 298.15 K (kcal/mol): -1639.244270736