Molecule SMILES: c1c(ocn1)CCC=O
Rotational constants A, B, C (GHz): 6.3547, 0.69764, 0.66276
Dipole moment mu (Debye): 1.8424
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1608.7856
Zero-point vibrational energy (Hartree): 0.124132
Internal energy at 0 K (Hartree): -437.926093
Internal energy at 298.15 K (Hartree): -437.917732
Enthalpy at 298.15 K (Hartree): -437.916788
Free energy at 298.15 K (Hartree): -437.961004
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1650.6818772791
Atomization energy at 298.15 K (kcal/mol): -1659.655883488
Atomization enthalpy at 298.15 K (kcal/mol): -1668.545803491
Atomization free energy at 298.15 K (kcal/mol): -1542.8262578681