Molecule SMILES: c1ccn(c1)CCC=O
Rotational constants A, B, C (GHz): 5.84896, 0.71987, 0.67889
Dipole moment mu (Debye): 1.5459
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1615.8347
Zero-point vibrational energy (Hartree): 0.14783
Internal energy at 0 K (Hartree): -401.98739
Internal energy at 298.15 K (Hartree): -401.978687
Enthalpy at 298.15 K (Hartree): -401.977743
Free energy at 298.15 K (Hartree): -402.022624
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1825.479529301
Atomization energy at 298.15 K (kcal/mol): -1836.016660429
Atomization enthalpy at 298.15 K (kcal/mol): -1846.092572442
Atomization free energy at 298.15 K (kcal/mol): -1704.711657197