Molecule SMILES: CC12C3C4C=CC1C4N23
Rotational constants A, B, C (GHz): 3.15206, 1.93566, 1.63205
Dipole moment mu (Debye): 1.7445
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 889.499
Zero-point vibrational energy (Hartree): 0.150031
Internal energy at 0 K (Hartree): -364.761335
Internal energy at 298.15 K (Hartree): -364.754797
Enthalpy at 298.15 K (Hartree): -364.753853
Free energy at 298.15 K (Hartree): -364.791802
Heat capacity at 298.15 K (cal/mol K): 27.551
Atomization energy at 0 K (kcal/mol): -1820.303835069
Atomization energy at 298.15 K (kcal/mol): -1832.2001506911
Atomization enthalpy at 298.15 K (kcal/mol): -1842.276062704
Atomization free energy at 298.15 K (kcal/mol): -1696.8006512341