Molecule SMILES: C1NC11CCC=CC=C1
Rotational constants A, B, C (GHz): 3.00698, 1.42589, 1.08474
Dipole moment mu (Debye): 0.9415
Isotropic polarizability alpha (Bohr^3): 91
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1152.9987
Zero-point vibrational energy (Hartree): 0.174075
Internal energy at 0 K (Hartree): -366.004471
Internal energy at 298.15 K (Hartree): -365.996698
Enthalpy at 298.15 K (Hartree): -365.995754
Free energy at 298.15 K (Hartree): -366.03677
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1972.531243379
Atomization energy at 298.15 K (kcal/mol): -1985.429690874
Atomization enthalpy at 298.15 K (kcal/mol): -1996.691594897
Atomization free energy at 298.15 K (kcal/mol): -1836.80669426