Molecule SMILES: CC1(OCCC1O)C=O
Rotational constants A, B, C (GHz): 2.1868, 1.46635, 1.36643
Dipole moment mu (Debye): 1.1136
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1079.417
Zero-point vibrational energy (Hartree): 0.157322
Internal energy at 0 K (Hartree): -460.176917
Internal energy at 298.15 K (Hartree): -460.167608
Enthalpy at 298.15 K (Hartree): -460.166664
Free energy at 298.15 K (Hartree): -460.211202
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1819.6618933621
Atomization energy at 298.15 K (kcal/mol): -1830.706679271
Atomization enthalpy at 298.15 K (kcal/mol): -1841.3755872891
Atomization free energy at 298.15 K (kcal/mol): -1691.409093906