Molecule SMILES: C1CC23NC2C=CCC13
Rotational constants A, B, C (GHz): 2.52666, 1.8916, 1.29643
Dipole moment mu (Debye): 1.8892
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1026.9634
Zero-point vibrational energy (Hartree): 0.174186
Internal energy at 0 K (Hartree): -365.991166
Internal energy at 298.15 K (Hartree): -365.983829
Enthalpy at 298.15 K (Hartree): -365.982885
Free energy at 298.15 K (Hartree): -366.022975
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1964.182236134
Atomization energy at 298.15 K (kcal/mol): -1977.3542775531
Atomization enthalpy at 298.15 K (kcal/mol): -1988.616181576
Atomization free energy at 298.15 K (kcal/mol): -1828.150207605