Molecule SMILES: CCC(=O)c1[nH]ccn1
Rotational constants A, B, C (GHz): 4.55604, 1.01989, 0.84188
Dipole moment mu (Debye): 2.0778
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1346.2691
Zero-point vibrational energy (Hartree): 0.137015
Internal energy at 0 K (Hartree): -418.080529
Internal energy at 298.15 K (Hartree): -418.07204
Enthalpy at 298.15 K (Hartree): -418.071096
Free energy at 298.15 K (Hartree): -418.114733
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1735.3209187081
Atomization energy at 298.15 K (kcal/mol): -1745.103156509
Atomization enthalpy at 298.15 K (kcal/mol): -1754.586072517
Atomization free energy at 298.15 K (kcal/mol): -1620.284086301