Molecule SMILES: CC1=CC2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.4088, 1.67025, 1.32792
Dipole moment mu (Debye): 1.8435
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 992.1466
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -364.728103
Internal energy at 298.15 K (Hartree): -364.720857
Enthalpy at 298.15 K (Hartree): -364.719913
Free energy at 298.15 K (Hartree): -364.75938
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1799.450455981
Atomization energy at 298.15 K (kcal/mol): -1810.9024952311
Atomization enthalpy at 298.15 K (kcal/mol): -1820.978407244
Atomization free energy at 298.15 K (kcal/mol): -1676.4555544361