Molecule SMILES: Cc1cc([nH]n1)N2CC2
Rotational constants A, B, C (GHz): 4.76491, 1.01873, 0.88337
Dipole moment mu (Debye): 2.8881
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1329.9285
Zero-point vibrational energy (Hartree): 0.149019
Internal energy at 0 K (Hartree): -398.12437
Internal energy at 298.15 K (Hartree): -398.115916
Enthalpy at 298.15 K (Hartree): -398.114972
Free energy at 298.15 K (Hartree): -398.158109
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1750.560602282
Atomization energy at 298.15 K (kcal/mol): -1761.2533556421
Atomization enthalpy at 298.15 K (kcal/mol): -1771.329267655
Atomization free energy at 298.15 K (kcal/mol): -1628.494414057