Molecule SMILES: CCC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 5.42207, 1.71784, 1.61953
Dipole moment mu (Debye): 1.738
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 853.0215
Zero-point vibrational energy (Hartree): 0.142126
Internal energy at 0 K (Hartree): -326.606655
Internal energy at 298.15 K (Hartree): -326.599839
Enthalpy at 298.15 K (Hartree): -326.598895
Free energy at 298.15 K (Hartree): -326.637556
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1627.088793897
Atomization energy at 298.15 K (kcal/mol): -1637.921481764
Atomization enthalpy at 298.15 K (kcal/mol): -1647.405025281
Atomization free energy at 298.15 K (kcal/mol): -1512.9850673731