Molecule SMILES: CCC1(OC1CO)C=O
Rotational constants A, B, C (GHz): 2.73078, 0.99295, 0.84008
Dipole moment mu (Debye): 1.4509
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1415.687
Zero-point vibrational energy (Hartree): 0.155982
Internal energy at 0 K (Hartree): -460.149765
Internal energy at 298.15 K (Hartree): -460.139674
Enthalpy at 298.15 K (Hartree): -460.13873
Free energy at 298.15 K (Hartree): -460.185511
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -1802.6237689941
Atomization energy at 298.15 K (kcal/mol): -1813.1778428651
Atomization enthalpy at 298.15 K (kcal/mol): -1823.8467508831
Atomization free energy at 298.15 K (kcal/mol): -1675.2877601871