Molecule SMILES: C1N2C3C4C5CC13C2C45
Rotational constants A, B, C (GHz): 3.52845, 2.15131, 1.86582
Dipole moment mu (Debye): 1.9576
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 803.1904
Zero-point vibrational energy (Hartree): 0.152222
Internal energy at 0 K (Hartree): -364.720374
Internal energy at 298.15 K (Hartree): -364.714974
Enthalpy at 298.15 K (Hartree): -364.71403
Free energy at 298.15 K (Hartree): -364.74965
Heat capacity at 298.15 K (cal/mol K): 24.796
Atomization energy at 0 K (kcal/mol): -1794.60043892
Atomization energy at 298.15 K (kcal/mol): -1807.210859784
Atomization enthalpy at 298.15 K (kcal/mol): -1817.286771797
Atomization free energy at 298.15 K (kcal/mol): -1670.349891866