Molecule SMILES: C1C2C3N4CC=CC13C24
Rotational constants A, B, C (GHz): 3.5459, 1.99036, 1.51173
Dipole moment mu (Debye): 1.1927
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 886.9143
Zero-point vibrational energy (Hartree): 0.150173
Internal energy at 0 K (Hartree): -364.713379
Internal energy at 298.15 K (Hartree): -364.707254
Enthalpy at 298.15 K (Hartree): -364.70631
Free energy at 298.15 K (Hartree): -364.743353
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1790.211013465
Atomization energy at 298.15 K (kcal/mol): -1802.366490304
Atomization enthalpy at 298.15 K (kcal/mol): -1812.442402317
Atomization free energy at 298.15 K (kcal/mol): -1666.398467693