Molecule SMILES: Cc1cc2c(o1)NCC2
Rotational constants A, B, C (GHz): 4.61976, 1.21109, 0.98088
Dipole moment mu (Debye): 1.1974
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1210.0173
Zero-point vibrational energy (Hartree): 0.150142
Internal energy at 0 K (Hartree): -401.975794
Internal energy at 298.15 K (Hartree): -401.967964
Enthalpy at 298.15 K (Hartree): -401.967019
Free energy at 298.15 K (Hartree): -402.008105
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1818.202934937
Atomization energy at 298.15 K (kcal/mol): -1829.2878814221
Atomization enthalpy at 298.15 K (kcal/mol): -1839.363165926
Atomization free energy at 298.15 K (kcal/mol): -1695.6008540261