Molecule SMILES: Cc1cc2c([nH]1)CCC2
Rotational constants A, B, C (GHz): 4.43599, 1.15835, 0.94309
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1282.1255
Zero-point vibrational energy (Hartree): 0.173875
Internal energy at 0 K (Hartree): -366.069187
Internal energy at 298.15 K (Hartree): -366.060938
Enthalpy at 298.15 K (Hartree): -366.059994
Free energy at 298.15 K (Hartree): -366.101925
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -2013.1411158231
Atomization energy at 298.15 K (kcal/mol): -2025.7408690341
Atomization enthalpy at 298.15 K (kcal/mol): -2037.002773057
Atomization free energy at 298.15 K (kcal/mol): -1877.6920431551