Molecule SMILES: Cc1cc2c(o1)CCN2
Rotational constants A, B, C (GHz): 4.62772, 1.20692, 0.97925
Dipole moment mu (Debye): 1.094
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1210.3077
Zero-point vibrational energy (Hartree): 0.150104
Internal energy at 0 K (Hartree): -401.972937
Internal energy at 298.15 K (Hartree): -401.965129
Enthalpy at 298.15 K (Hartree): -401.964185
Free energy at 298.15 K (Hartree): -402.005246
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1816.4101417241
Atomization energy at 298.15 K (kcal/mol): -1827.5088934071
Atomization enthalpy at 298.15 K (kcal/mol): -1837.58480542
Atomization free energy at 298.15 K (kcal/mol): -1693.8068057951