Molecule SMILES: Cc1c2c(n[nH]1)CCC2
Rotational constants A, B, C (GHz): 3.08703, 1.49806, 1.04033
Dipole moment mu (Debye): 2.3754
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1160.136
Zero-point vibrational energy (Hartree): 0.162517
Internal energy at 0 K (Hartree): -382.112965
Internal energy at 298.15 K (Hartree): -382.104879
Enthalpy at 298.15 K (Hartree): -382.103935
Free energy at 298.15 K (Hartree): -382.146058
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1892.008033481
Atomization energy at 298.15 K (kcal/mol): -1903.8208904061
Atomization enthalpy at 298.15 K (kcal/mol): -1914.489798424
Atomization free energy at 298.15 K (kcal/mol): -1763.1591004751