Molecule SMILES: CC(=O)n1c(ccn1)N
Rotational constants A, B, C (GHz): 2.71033, 1.7047, 1.05432
Dipole moment mu (Debye): 1.6661
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1083.8972
Zero-point vibrational energy (Hartree): 0.125262
Internal energy at 0 K (Hartree): -434.123979
Internal energy at 298.15 K (Hartree): -434.115752
Enthalpy at 298.15 K (Hartree): -434.114808
Free energy at 298.15 K (Hartree): -434.156773
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1613.982013414
Atomization energy at 298.15 K (kcal/mol): -1623.03947832
Atomization enthalpy at 298.15 K (kcal/mol): -1631.929398323
Atomization free energy at 298.15 K (kcal/mol): -1504.437767284