Molecule SMILES: O=CC1=CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.99531, 1.3346, 1.18261
Dipole moment mu (Debye): 3.4372
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1039.8992
Zero-point vibrational energy (Hartree): 0.126031
Internal energy at 0 K (Hartree): -400.718699
Internal energy at 298.15 K (Hartree): -400.711958
Enthalpy at 298.15 K (Hartree): -400.711014
Free energy at 298.15 K (Hartree): -400.750009
Heat capacity at 298.15 K (cal/mol K): 26.504
Atomization energy at 0 K (kcal/mol): -1657.2161284961
Atomization energy at 298.15 K (kcal/mol): -1667.207326794
Atomization enthalpy at 298.15 K (kcal/mol): -1676.097246797
Atomization free energy at 298.15 K (kcal/mol): -1547.3568728481