Molecule SMILES: Cc1cc(=O)cccn1
Rotational constants A, B, C (GHz): 2.43559, 1.61874, 0.97828
Dipole moment mu (Debye): 2.8397
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1158.9481
Zero-point vibrational energy (Hartree): 0.125169
Internal energy at 0 K (Hartree): -400.788666
Internal energy at 298.15 K (Hartree): -400.780707
Enthalpy at 298.15 K (Hartree): -400.779763
Free energy at 298.15 K (Hartree): -400.822104
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1701.121050699
Atomization energy at 298.15 K (kcal/mol): -1710.347943035
Atomization enthalpy at 298.15 K (kcal/mol): -1719.237863038
Atomization free energy at 298.15 K (kcal/mol): -1592.5971342031