Molecule SMILES: COC(C=O)C1CC1O
Rotational constants A, B, C (GHz): 2.15902, 1.21156, 0.91528
Dipole moment mu (Debye): 2.9833
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1332.7848
Zero-point vibrational energy (Hartree): 0.155444
Internal energy at 0 K (Hartree): -460.129651
Internal energy at 298.15 K (Hartree): -460.119356
Enthalpy at 298.15 K (Hartree): -460.118412
Free energy at 298.15 K (Hartree): -460.166564
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -1790.0020529681
Atomization energy at 298.15 K (kcal/mol): -1800.428115003
Atomization enthalpy at 298.15 K (kcal/mol): -1811.097023021
Atomization free energy at 298.15 K (kcal/mol): -1663.398347164