Molecule SMILES: CC1(CC=O)OCC1O
Rotational constants A, B, C (GHz): 3.23765, 0.99867, 0.91849
Dipole moment mu (Debye): 4.4234
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1318.9939
Zero-point vibrational energy (Hartree): 0.155515
Internal energy at 0 K (Hartree): -460.150338
Internal energy at 298.15 K (Hartree): -460.140306
Enthalpy at 298.15 K (Hartree): -460.139361
Free energy at 298.15 K (Hartree): -460.186184
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1802.9833316511
Atomization energy at 298.15 K (kcal/mol): -1813.5744285531
Atomization enthalpy at 298.15 K (kcal/mol): -1824.2427090621
Atomization free energy at 298.15 K (kcal/mol): -1675.7100737441