Molecule SMILES: OC12CC3C4C1N4C3C2
Rotational constants A, B, C (GHz): 3.05986, 1.88234, 1.85979
Dipole moment mu (Debye): 2.6471
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 844.8877
Zero-point vibrational energy (Hartree): 0.150792
Internal energy at 0 K (Hartree): -401.912815
Internal energy at 298.15 K (Hartree): -401.906599
Enthalpy at 298.15 K (Hartree): -401.905654
Free energy at 298.15 K (Hartree): -401.942858
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1778.6830456261
Atomization energy at 298.15 K (kcal/mol): -1790.7807916371
Atomization enthalpy at 298.15 K (kcal/mol): -1800.856076141
Atomization free energy at 298.15 K (kcal/mol): -1654.6577743031