Molecule SMILES: Cc1c[nH]cc1N2CC2
Rotational constants A, B, C (GHz): 2.81061, 1.45006, 1.00976
Dipole moment mu (Debye): 2.0545
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1187.6731
Zero-point vibrational energy (Hartree): 0.160351
Internal energy at 0 K (Hartree): -382.074882
Internal energy at 298.15 K (Hartree): -382.066253
Enthalpy at 298.15 K (Hartree): -382.065309
Free energy at 298.15 K (Hartree): -382.108237
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1868.110608234
Atomization energy at 298.15 K (kcal/mol): -1879.5827277721
Atomization enthalpy at 298.15 K (kcal/mol): -1890.25163579
Atomization free energy at 298.15 K (kcal/mol): -1739.426082586