Molecule SMILES: C1NC1C1=CCCC1
Rotational constants A, B, C (GHz): 5.15926, 1.3026, 1.15266
Dipole moment mu (Debye): 1.3768
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1086.4413
Zero-point vibrational energy (Hartree): 0.1678
Internal energy at 0 K (Hartree): -327.916279
Internal energy at 298.15 K (Hartree): -327.90878
Enthalpy at 298.15 K (Hartree): -327.907836
Free energy at 298.15 K (Hartree): -327.948414
Heat capacity at 298.15 K (cal/mol K): 28.485
Atomization energy at 0 K (kcal/mol): -1821.038020599
Atomization energy at 298.15 K (kcal/mol): -1833.219225307
Atomization enthalpy at 298.15 K (kcal/mol): -1843.888760834
Atomization free energy at 298.15 K (kcal/mol): -1694.337678409