Molecule SMILES: c1cn(cc1O)CC=O
Rotational constants A, B, C (GHz): 4.42265, 0.85753, 0.76969
Dipole moment mu (Debye): 2.475
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1602
Electronic spatial extent r2 (Bohr^2): 1423.849
Zero-point vibrational energy (Hartree): 0.123008
Internal energy at 0 K (Hartree): -437.913685
Internal energy at 298.15 K (Hartree): -437.904895
Enthalpy at 298.15 K (Hartree): -437.903951
Free energy at 298.15 K (Hartree): -437.948847
Heat capacity at 298.15 K (cal/mol K): 31.38
Atomization energy at 0 K (kcal/mol): -1642.895745607
Atomization energy at 298.15 K (kcal/mol): -1651.600550455
Atomization enthalpy at 298.15 K (kcal/mol): -1660.490470458
Atomization free energy at 298.15 K (kcal/mol): -1535.197630955