Molecule SMILES: Cn1c(ccn1)OC=O
Rotational constants A, B, C (GHz): 3.45907, 1.16031, 0.89482
Dipole moment mu (Debye): 1.1227
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1226.8176
Zero-point vibrational energy (Hartree): 0.112699
Internal energy at 0 K (Hartree): -453.97899
Internal energy at 298.15 K (Hartree): -453.970592
Enthalpy at 298.15 K (Hartree): -453.969648
Free energy at 298.15 K (Hartree): -454.013386
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1535.271049508
Atomization energy at 298.15 K (kcal/mol): -1543.332657631
Atomization enthalpy at 298.15 K (kcal/mol): -1551.629581629
Atomization free energy at 298.15 K (kcal/mol): -1433.469636929