Molecule SMILES: Cc1cc(n[nH]1)N2CC2
Rotational constants A, B, C (GHz): 5.18676, 1.00079, 0.88165
Dipole moment mu (Debye): 2.4847
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1335.1945
Zero-point vibrational energy (Hartree): 0.149004
Internal energy at 0 K (Hartree): -398.126029
Internal energy at 298.15 K (Hartree): -398.117489
Enthalpy at 298.15 K (Hartree): -398.116544
Free energy at 298.15 K (Hartree): -398.160206
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1751.601639713
Atomization energy at 298.15 K (kcal/mol): -1762.240427299
Atomization enthalpy at 298.15 K (kcal/mol): -1772.315711803
Atomization free energy at 298.15 K (kcal/mol): -1629.8103004301