Molecule SMILES: CN1C2C3C2C2(CC2)C13
Rotational constants A, B, C (GHz): 2.82965, 1.77268, 1.36625
Dipole moment mu (Debye): 0.8009
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1008.8825
Zero-point vibrational energy (Hartree): 0.171364
Internal energy at 0 K (Hartree): -365.917904
Internal energy at 298.15 K (Hartree): -365.910338
Enthalpy at 298.15 K (Hartree): -365.909393
Free energy at 298.15 K (Hartree): -365.949412
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1918.209671776
Atomization energy at 298.15 K (kcal/mol): -1931.2380136341
Atomization enthalpy at 298.15 K (kcal/mol): -1942.499290148
Atomization free energy at 298.15 K (kcal/mol): -1781.988763038