Molecule SMILES: O=CCC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.14872, 1.04987, 0.76575
Dipole moment mu (Debye): 3.4236
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1481.5109
Zero-point vibrational energy (Hartree): 0.155873
Internal energy at 0 K (Hartree): -423.026471
Internal energy at 298.15 K (Hartree): -423.016547
Enthalpy at 298.15 K (Hartree): -423.015602
Free energy at 298.15 K (Hartree): -423.063312
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1861.9315271111
Atomization energy at 298.15 K (kcal/mol): -1872.5910224941
Atomization enthalpy at 298.15 K (kcal/mol): -1883.259303003
Atomization free energy at 298.15 K (kcal/mol): -1735.5386643311