Molecule SMILES: CCC12C3C4N3C1C24C
Rotational constants A, B, C (GHz): 2.65508, 1.56194, 1.18386
Dipole moment mu (Debye): 2.2251
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1128.9608
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -365.900046
Internal energy at 298.15 K (Hartree): -365.891488
Enthalpy at 298.15 K (Hartree): -365.890544
Free energy at 298.15 K (Hartree): -365.933203
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1907.003616054
Atomization energy at 298.15 K (kcal/mol): -1919.409468984
Atomization enthalpy at 298.15 K (kcal/mol): -1930.671373007
Atomization free energy at 298.15 K (kcal/mol): -1771.8174696571