Molecule SMILES: CCC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 3.87029, 1.37961, 1.27401
Dipole moment mu (Debye): 1.7273
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1070.8828
Zero-point vibrational energy (Hartree): 0.172532
Internal energy at 0 K (Hartree): -365.959027
Internal energy at 298.15 K (Hartree): -365.9516
Enthalpy at 298.15 K (Hartree): -365.950655
Free energy at 298.15 K (Hartree): -365.990903
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1944.014724383
Atomization energy at 298.15 K (kcal/mol): -1957.130289992
Atomization enthalpy at 298.15 K (kcal/mol): -1968.391566506
Atomization free energy at 298.15 K (kcal/mol): -1808.0247389571