Molecule SMILES: C1C2CN3C4C3C2C14
Rotational constants A, B, C (GHz): 3.62843, 2.96227, 2.40135
Dipole moment mu (Debye): 1.4235
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 665.2597
Zero-point vibrational energy (Hartree): 0.146225
Internal energy at 0 K (Hartree): -326.671018
Internal energy at 298.15 K (Hartree): -326.665849
Enthalpy at 298.15 K (Hartree): -326.664905
Free energy at 298.15 K (Hartree): -326.699847
Heat capacity at 298.15 K (cal/mol K): 22.741
Atomization energy at 0 K (kcal/mol): -1667.477155664
Atomization energy at 298.15 K (kcal/mol): -1679.343350854
Atomization enthalpy at 298.15 K (kcal/mol): -1688.826894371
Atomization free energy at 298.15 K (kcal/mol): -1552.073230492