Molecule SMILES: OC12C3C4CC1CC2N34
Rotational constants A, B, C (GHz): 2.55992, 2.06748, 1.82909
Dipole moment mu (Debye): 2.2542
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 861.5408
Zero-point vibrational energy (Hartree): 0.1499
Internal energy at 0 K (Hartree): -401.888598
Internal energy at 298.15 K (Hartree): -401.882003
Enthalpy at 298.15 K (Hartree): -401.881059
Free energy at 298.15 K (Hartree): -401.919023
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1763.4866601731
Atomization energy at 298.15 K (kcal/mol): -1775.3465802731
Atomization enthalpy at 298.15 K (kcal/mol): -1785.422492286
Atomization free energy at 298.15 K (kcal/mol): -1639.701097288