Molecule SMILES: Cc1ccc([nH]1)N2CC2
Rotational constants A, B, C (GHz): 4.68478, 1.01132, 0.87578
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1356.9226
Zero-point vibrational energy (Hartree): 0.160297
Internal energy at 0 K (Hartree): -382.07999
Internal energy at 298.15 K (Hartree): -382.07135
Enthalpy at 298.15 K (Hartree): -382.070406
Free energy at 298.15 K (Hartree): -382.113752
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1871.315924206
Atomization energy at 298.15 K (kcal/mol): -1882.7811411451
Atomization enthalpy at 298.15 K (kcal/mol): -1893.450049163
Atomization free energy at 298.15 K (kcal/mol): -1742.886794721