Molecule SMILES: CN1C2CN3C4C3C1C24
Rotational constants A, B, C (GHz): 3.10731, 1.90049, 1.77456
Dipole moment mu (Debye): 0.6343
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 876.1816
Zero-point vibrational energy (Hartree): 0.162419
Internal energy at 0 K (Hartree): -381.9975
Internal energy at 298.15 K (Hartree): -381.991006
Enthalpy at 298.15 K (Hartree): -381.990062
Free energy at 298.15 K (Hartree): -382.027983
Heat capacity at 298.15 K (cal/mol K): 27.501
Atomization energy at 0 K (kcal/mol): -1819.552706796
Atomization energy at 298.15 K (kcal/mol): -1832.3645580491
Atomization enthalpy at 298.15 K (kcal/mol): -1843.033466067
Atomization free energy at 298.15 K (kcal/mol): -1689.0659753