Molecule SMILES: C1N2C3C=C4CCC13C24
Rotational constants A, B, C (GHz): 3.3743, 2.07325, 1.71254
Dipole moment mu (Debye): 2.7336
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 842.6105
Zero-point vibrational energy (Hartree): 0.150264
Internal energy at 0 K (Hartree): -364.649653
Internal energy at 298.15 K (Hartree): -364.643607
Enthalpy at 298.15 K (Hartree): -364.642663
Free energy at 298.15 K (Hartree): -364.679471
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1750.222374931
Atomization energy at 298.15 K (kcal/mol): -1762.427424981
Atomization enthalpy at 298.15 K (kcal/mol): -1772.503336994
Atomization free energy at 298.15 K (kcal/mol): -1626.311937755