Molecule SMILES: O=C1CC2CC=CC2N1
Rotational constants A, B, C (GHz): 3.59732, 1.34813, 1.13778
Dipole moment mu (Debye): 3.9723
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1085.4695
Zero-point vibrational energy (Hartree): 0.151143
Internal energy at 0 K (Hartree): -402.012167
Internal energy at 298.15 K (Hartree): -402.004916
Enthalpy at 298.15 K (Hartree): -402.003972
Free energy at 298.15 K (Hartree): -402.044259
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1841.027319794
Atomization energy at 298.15 K (kcal/mol): -1852.47559399
Atomization enthalpy at 298.15 K (kcal/mol): -1862.551506003
Atomization free energy at 298.15 K (kcal/mol): -1718.2878144121