Molecule SMILES: CCC1=CC2C3CN2C13
Rotational constants A, B, C (GHz): 4.01756, 1.19488, 1.08194
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1202.0518
Zero-point vibrational energy (Hartree): 0.17235
Internal energy at 0 K (Hartree): -365.936458
Internal energy at 298.15 K (Hartree): -365.928796
Enthalpy at 298.15 K (Hartree): -365.927852
Free energy at 298.15 K (Hartree): -365.968814
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1929.8524737621
Atomization energy at 298.15 K (kcal/mol): -1942.8205747561
Atomization enthalpy at 298.15 K (kcal/mol): -1954.082478779
Atomization free energy at 298.15 K (kcal/mol): -1794.1636926561