Molecule SMILES: Cc1nc2c(o1)CCC2
Rotational constants A, B, C (GHz): 4.54397, 1.22203, 0.98833
Dipole moment mu (Debye): 1.4316
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1207.3562
Zero-point vibrational energy (Hartree): 0.149929
Internal energy at 0 K (Hartree): -402.000702
Internal energy at 298.15 K (Hartree): -401.992834
Enthalpy at 298.15 K (Hartree): -401.99189
Free energy at 298.15 K (Hartree): -402.033457
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1833.832929109
Atomization energy at 298.15 K (kcal/mol): -1844.8940302521
Atomization enthalpy at 298.15 K (kcal/mol): -1854.969942265
Atomization free energy at 298.15 K (kcal/mol): -1711.509462194