Molecule SMILES: c1cc(n2c1CC=C2)O
Rotational constants A, B, C (GHz): 3.21005, 1.71104, 1.12383
Dipole moment mu (Debye): 0.5329
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1025.9042
Zero-point vibrational energy (Hartree): 0.126252
Internal energy at 0 K (Hartree): -400.787111
Internal energy at 298.15 K (Hartree): -400.779823
Enthalpy at 298.15 K (Hartree): -400.778879
Free energy at 298.15 K (Hartree): -400.818613
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1700.145274204
Atomization energy at 298.15 K (kcal/mol): -1709.7932250791
Atomization enthalpy at 298.15 K (kcal/mol): -1718.683145082
Atomization free energy at 298.15 K (kcal/mol): -1590.4065002841