Molecule SMILES: OC12C3C4C1CCC2N34
Rotational constants A, B, C (GHz): 2.44353, 2.16141, 1.76962
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 869.7913
Zero-point vibrational energy (Hartree): 0.149501
Internal energy at 0 K (Hartree): -401.89226
Internal energy at 298.15 K (Hartree): -401.885238
Enthalpy at 298.15 K (Hartree): -401.884294
Free energy at 298.15 K (Hartree): -401.923646
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1765.7845981311
Atomization energy at 298.15 K (kcal/mol): -1777.3765718881
Atomization enthalpy at 298.15 K (kcal/mol): -1787.452483901
Atomization free energy at 298.15 K (kcal/mol): -1642.602071395