Molecule SMILES: CCC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.86474, 1.38483, 1.2687
Dipole moment mu (Debye): 1.9343
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1071.6801
Zero-point vibrational energy (Hartree): 0.172604
Internal energy at 0 K (Hartree): -365.960926
Internal energy at 298.15 K (Hartree): -365.953503
Enthalpy at 298.15 K (Hartree): -365.952559
Free energy at 298.15 K (Hartree): -365.992761
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1945.206363974
Atomization energy at 298.15 K (kcal/mol): -1958.3244396191
Atomization enthalpy at 298.15 K (kcal/mol): -1969.586343642
Atomization free energy at 298.15 K (kcal/mol): -1809.190650679