Molecule SMILES: CN1C2C=CC3C2C13C
Rotational constants A, B, C (GHz): 2.55513, 1.94486, 1.51481
Dipole moment mu (Debye): 0.6133
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 972.0488
Zero-point vibrational energy (Hartree): 0.171308
Internal energy at 0 K (Hartree): -365.972583
Internal energy at 298.15 K (Hartree): -365.964669
Enthalpy at 298.15 K (Hartree): -365.963725
Free energy at 298.15 K (Hartree): -366.004291
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1952.521236387
Atomization energy at 298.15 K (kcal/mol): -1965.3312051131
Atomization enthalpy at 298.15 K (kcal/mol): -1976.593109136
Atomization free energy at 298.15 K (kcal/mol): -1816.425829449