Molecule SMILES: Cc1c(cc[nH]1)N2CC2
Rotational constants A, B, C (GHz): 2.91266, 1.35594, 1.00358
Dipole moment mu (Debye): 1.5508
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1211.4506
Zero-point vibrational energy (Hartree): 0.160299
Internal energy at 0 K (Hartree): -382.075936
Internal energy at 298.15 K (Hartree): -382.067372
Enthalpy at 298.15 K (Hartree): -382.066428
Free energy at 298.15 K (Hartree): -382.109511
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1868.77200272
Atomization energy at 298.15 K (kcal/mol): -1880.284910343
Atomization enthalpy at 298.15 K (kcal/mol): -1890.953818361
Atomization free energy at 298.15 K (kcal/mol): -1740.2255290521