Molecule SMILES: CCC12NC1C=CC2C
Rotational constants A, B, C (GHz): 2.50298, 1.50525, 1.15216
Dipole moment mu (Debye): 1.5822
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1175.2514
Zero-point vibrational energy (Hartree): 0.19477
Internal energy at 0 K (Hartree): -367.20404
Internal energy at 298.15 K (Hartree): -367.195095
Enthalpy at 298.15 K (Hartree): -367.194151
Free energy at 298.15 K (Hartree): -367.237332
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -2097.419967086
Atomization energy at 298.15 K (kcal/mol): -2111.360079521
Atomization enthalpy at 298.15 K (kcal/mol): -2123.807975554
Atomization free energy at 298.15 K (kcal/mol): -1948.947572632