Molecule SMILES: Cc1cc(c[nH]1)N2CC2
Rotational constants A, B, C (GHz): 4.79254, 0.9888, 0.85736
Dipole moment mu (Debye): 2.2186
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1375.2734
Zero-point vibrational energy (Hartree): 0.160096
Internal energy at 0 K (Hartree): -382.07701
Internal energy at 298.15 K (Hartree): -382.068267
Enthalpy at 298.15 K (Hartree): -382.067323
Free energy at 298.15 K (Hartree): -382.110935
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1869.445947386
Atomization energy at 298.15 K (kcal/mol): -1880.846530898
Atomization enthalpy at 298.15 K (kcal/mol): -1891.515438916
Atomization free energy at 298.15 K (kcal/mol): -1741.1191018681