Molecule SMILES: CCCc1ncccn1
Rotational constants A, B, C (GHz): 4.58291, 0.90326, 0.81039
Dipole moment mu (Debye): 1.5322
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1467.3689
Zero-point vibrational energy (Hartree): 0.161304
Internal energy at 0 K (Hartree): -382.13763
Internal energy at 298.15 K (Hartree): -382.129146
Enthalpy at 298.15 K (Hartree): -382.128201
Free energy at 298.15 K (Hartree): -382.171999
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1907.485542966
Atomization energy at 298.15 K (kcal/mol): -1919.0486513091
Atomization enthalpy at 298.15 K (kcal/mol): -1929.716931818
Atomization free energy at 298.15 K (kcal/mol): -1779.4373114441