Molecule SMILES: CC12CCC3C4C(C13)N24
Rotational constants A, B, C (GHz): 2.58625, 2.28191, 1.59512
Dipole moment mu (Debye): 1.617
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 913.5491
Zero-point vibrational energy (Hartree): 0.1735
Internal energy at 0 K (Hartree): -365.969016
Internal energy at 298.15 K (Hartree): -365.962123
Enthalpy at 298.15 K (Hartree): -365.961179
Free energy at 298.15 K (Hartree): -365.99974
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1950.2829117841
Atomization energy at 298.15 K (kcal/mol): -1963.7335671991
Atomization enthalpy at 298.15 K (kcal/mol): -1974.995471222
Atomization free energy at 298.15 K (kcal/mol): -1813.57003599