Molecule SMILES: CC12C3C=C4CC(C14)N23
Rotational constants A, B, C (GHz): 3.63373, 1.81266, 1.60819
Dipole moment mu (Debye): 0.859
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 894.4806
Zero-point vibrational energy (Hartree): 0.148522
Internal energy at 0 K (Hartree): -364.701266
Internal energy at 298.15 K (Hartree): -364.694526
Enthalpy at 298.15 K (Hartree): -364.693582
Free energy at 298.15 K (Hartree): -364.731793
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1782.609996948
Atomization energy at 298.15 K (kcal/mol): -1794.3795557521
Atomization enthalpy at 298.15 K (kcal/mol): -1804.455467765
Atomization free energy at 298.15 K (kcal/mol): -1659.1444636531