Molecule SMILES: O=C1CC2=CCN3C1C23
Rotational constants A, B, C (GHz): 3.15037, 1.74364, 1.52764
Dipole moment mu (Debye): 2.4241
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 896.5889
Zero-point vibrational energy (Hartree): 0.126021
Internal energy at 0 K (Hartree): -400.702009
Internal energy at 298.15 K (Hartree): -400.695548
Enthalpy at 298.15 K (Hartree): -400.694604
Free energy at 298.15 K (Hartree): -400.732766
Heat capacity at 298.15 K (cal/mol K): 26.387
Atomization energy at 0 K (kcal/mol): -1646.743003286
Atomization energy at 298.15 K (kcal/mol): -1656.9099041041
Atomization enthalpy at 298.15 K (kcal/mol): -1665.799824107
Atomization free energy at 298.15 K (kcal/mol): -1536.5367351611