Molecule SMILES: CCC12C3C4CC1C4N23
Rotational constants A, B, C (GHz): 3.60446, 1.42564, 1.32698
Dipole moment mu (Debye): 1.7404
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1060.2742
Zero-point vibrational energy (Hartree): 0.172441
Internal energy at 0 K (Hartree): -365.936644
Internal energy at 298.15 K (Hartree): -365.929242
Enthalpy at 298.15 K (Hartree): -365.928297
Free energy at 298.15 K (Hartree): -365.968544
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1929.9691904361
Atomization energy at 298.15 K (kcal/mol): -1943.1004437701
Atomization enthalpy at 298.15 K (kcal/mol): -1954.361720284
Atomization free energy at 298.15 K (kcal/mol): -1793.9942652261