Molecule SMILES: OCC(O)CCC=O
Rotational constants A, B, C (GHz): 3.70826, 0.87405, 0.74451
Dipole moment mu (Debye): 2.9948
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1466.3784
Zero-point vibrational energy (Hartree): 0.15074
Internal energy at 0 K (Hartree): -422.076107
Internal energy at 298.15 K (Hartree): -422.066402
Enthalpy at 298.15 K (Hartree): -422.065458
Free energy at 298.15 K (Hartree): -422.111641
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1660.25076202
Atomization energy at 298.15 K (kcal/mol): -1670.157874112
Atomization enthalpy at 298.15 K (kcal/mol): -1680.234413634
Atomization free energy at 298.15 K (kcal/mol): -1541.90883971