Molecule SMILES: CC(=O)Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 4.71413, 0.99213, 0.83986
Dipole moment mu (Debye): 2.4738
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1345.3333
Zero-point vibrational energy (Hartree): 0.136453
Internal energy at 0 K (Hartree): -418.075698
Internal energy at 298.15 K (Hartree): -418.067245
Enthalpy at 298.15 K (Hartree): -418.066301
Free energy at 298.15 K (Hartree): -418.109748
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1732.289422729
Atomization energy at 298.15 K (kcal/mol): -1742.0942508541
Atomization enthalpy at 298.15 K (kcal/mol): -1751.577166862
Atomization free energy at 298.15 K (kcal/mol): -1617.155953936