Molecule SMILES: Cc1cc2c([nH]1)NCC2
Rotational constants A, B, C (GHz): 4.54656, 1.18065, 0.96015
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.1636
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1244.3735
Zero-point vibrational energy (Hartree): 0.162461
Internal energy at 0 K (Hartree): -382.104256
Internal energy at 298.15 K (Hartree): -382.096098
Enthalpy at 298.15 K (Hartree): -382.095154
Free energy at 298.15 K (Hartree): -382.136824
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1886.5430576001
Atomization energy at 298.15 K (kcal/mol): -1898.310733877
Atomization enthalpy at 298.15 K (kcal/mol): -1908.979641895
Atomization free energy at 298.15 K (kcal/mol): -1757.3646823691