Molecule SMILES: CC1C2N3C1C=CC23C
Rotational constants A, B, C (GHz): 3.12905, 1.60669, 1.24737
Dipole moment mu (Debye): 1.6074
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1071.9434
Zero-point vibrational energy (Hartree): 0.171706
Internal energy at 0 K (Hartree): -365.982073
Internal energy at 298.15 K (Hartree): -365.974228
Enthalpy at 298.15 K (Hartree): -365.973284
Free energy at 298.15 K (Hartree): -366.013772
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -1958.476296797
Atomization energy at 298.15 K (kcal/mol): -1971.329563644
Atomization enthalpy at 298.15 K (kcal/mol): -1982.591467667
Atomization free energy at 298.15 K (kcal/mol): -1822.375242278