Molecule SMILES: CCCC1C=CC2NC12
Rotational constants A, B, C (GHz): 3.84276, 0.91476, 0.81997
Dipole moment mu (Debye): 1.4417
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1498.1114
Zero-point vibrational energy (Hartree): 0.195558
Internal energy at 0 K (Hartree): -367.197867
Internal energy at 298.15 K (Hartree): -367.189047
Enthalpy at 298.15 K (Hartree): -367.188103
Free energy at 298.15 K (Hartree): -367.231792
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -2093.546354029
Atomization energy at 298.15 K (kcal/mol): -2107.5649050891
Atomization enthalpy at 298.15 K (kcal/mol): -2120.012801122
Atomization free energy at 298.15 K (kcal/mol): -1945.4711727721