Molecule SMILES: C1C2CC3NC3C=CC12
Rotational constants A, B, C (GHz): 3.04309, 1.56824, 1.16538
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1083.8754
Zero-point vibrational energy (Hartree): 0.17453
Internal energy at 0 K (Hartree): -365.981982
Internal energy at 298.15 K (Hartree): -365.974761
Enthalpy at 298.15 K (Hartree): -365.973817
Free energy at 298.15 K (Hartree): -366.013237
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1958.419193478
Atomization energy at 298.15 K (kcal/mol): -1971.6640259411
Atomization enthalpy at 298.15 K (kcal/mol): -1982.925929964
Atomization free energy at 298.15 K (kcal/mol): -1822.0395249631