Molecule SMILES: c1cn(c(n1)O)CC=O
Rotational constants A, B, C (GHz): 3.31779, 1.12317, 0.89491
Dipole moment mu (Debye): 0.9214
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1232.2674
Zero-point vibrational energy (Hartree): 0.112504
Internal energy at 0 K (Hartree): -453.985965
Internal energy at 298.15 K (Hartree): -453.977687
Enthalpy at 298.15 K (Hartree): -453.976743
Free energy at 298.15 K (Hartree): -454.020266
Heat capacity at 298.15 K (cal/mol K): 29.429
Atomization energy at 0 K (kcal/mol): -1539.647924783
Atomization energy at 298.15 K (kcal/mol): -1547.784833986
Atomization enthalpy at 298.15 K (kcal/mol): -1556.081757984
Atomization free energy at 298.15 K (kcal/mol): -1437.786898849