Molecule SMILES: C1N2C3C4C5NC5C13C24
Rotational constants A, B, C (GHz): 4.07694, 1.85309, 1.62642
Dipole moment mu (Debye): 2.9431
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 844.0742
Zero-point vibrational energy (Hartree): 0.139159
Internal energy at 0 K (Hartree): -380.711512
Internal energy at 298.15 K (Hartree): -380.705875
Enthalpy at 298.15 K (Hartree): -380.704931
Free energy at 298.15 K (Hartree): -380.741085
Heat capacity at 298.15 K (cal/mol K): 25.041
Atomization energy at 0 K (kcal/mol): -1640.435282818
Atomization energy at 298.15 K (kcal/mol): -1652.007803796
Atomization enthalpy at 298.15 K (kcal/mol): -1661.490719804
Atomization free energy at 298.15 K (kcal/mol): -1522.748479904