Molecule SMILES: c1cnn(c1O)CC=O
Rotational constants A, B, C (GHz): 3.22325, 1.14869, 0.89624
Dipole moment mu (Debye): 4.5155
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1231.364
Zero-point vibrational energy (Hartree): 0.112077
Internal energy at 0 K (Hartree): -453.96363
Internal energy at 298.15 K (Hartree): -453.955139
Enthalpy at 298.15 K (Hartree): -453.954195
Free energy at 298.15 K (Hartree): -453.998574
Heat capacity at 298.15 K (cal/mol K): 29.684
Atomization energy at 0 K (kcal/mol): -1525.632511268
Atomization energy at 298.15 K (kcal/mol): -1533.635761054
Atomization enthalpy at 298.15 K (kcal/mol): -1541.932685052
Atomization free energy at 298.15 K (kcal/mol): -1424.174973621