Molecule SMILES: O=C1C=CC=CC2CN12
Rotational constants A, B, C (GHz): 2.35576, 2.074, 1.21419
Dipole moment mu (Debye): 3.7411
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 993.8929
Zero-point vibrational energy (Hartree): 0.126325
Internal energy at 0 K (Hartree): -400.755286
Internal energy at 298.15 K (Hartree): -400.748135
Enthalpy at 298.15 K (Hartree): -400.747191
Free energy at 298.15 K (Hartree): -400.786875
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1680.1748002791
Atomization energy at 298.15 K (kcal/mol): -1689.9087198871
Atomization enthalpy at 298.15 K (kcal/mol): -1698.79863989
Atomization free energy at 298.15 K (kcal/mol): -1570.4906196421