Molecule SMILES: c1c([nH]cn1)CCC=O
Rotational constants A, B, C (GHz): 6.19408, 0.6931, 0.64954
Dipole moment mu (Debye): 1.2253
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1642.7698
Zero-point vibrational energy (Hartree): 0.13678
Internal energy at 0 K (Hartree): -418.054833
Internal energy at 298.15 K (Hartree): -418.046255
Enthalpy at 298.15 K (Hartree): -418.045311
Free energy at 298.15 K (Hartree): -418.089869
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1719.196447444
Atomization energy at 298.15 K (kcal/mol): -1728.922836944
Atomization enthalpy at 298.15 K (kcal/mol): -1738.405752952
Atomization free energy at 298.15 K (kcal/mol): -1604.6817025251