Molecule SMILES: C1NC11CC=CCC=C1
Rotational constants A, B, C (GHz): 2.99562, 1.41045, 1.08889
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1156.1858
Zero-point vibrational energy (Hartree): 0.173111
Internal energy at 0 K (Hartree): -365.993229
Internal energy at 298.15 K (Hartree): -365.985238
Enthalpy at 298.15 K (Hartree): -365.984293
Free energy at 298.15 K (Hartree): -366.02592
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1965.476787201
Atomization energy at 298.15 K (kcal/mol): -1978.238437734
Atomization enthalpy at 298.15 K (kcal/mol): -1989.499714248
Atomization free energy at 298.15 K (kcal/mol): -1829.99822161