Molecule SMILES: CCOC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.25364, 0.8209, 0.76481
Dipole moment mu (Debye): 2.7873
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1552.4833
Zero-point vibrational energy (Hartree): 0.157662
Internal energy at 0 K (Hartree): -460.189071
Internal energy at 298.15 K (Hartree): -460.179589
Enthalpy at 298.15 K (Hartree): -460.178645
Free energy at 298.15 K (Hartree): -460.22447
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1827.2886377481
Atomization energy at 298.15 K (kcal/mol): -1838.2248646001
Atomization enthalpy at 298.15 K (kcal/mol): -1848.8937726181
Atomization free energy at 298.15 K (kcal/mol): -1699.734883318