Molecule SMILES: OCCC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.46803, 0.77468, 0.70642
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1603.1937
Zero-point vibrational energy (Hartree): 0.156002
Internal energy at 0 K (Hartree): -460.149603
Internal energy at 298.15 K (Hartree): -460.139438
Enthalpy at 298.15 K (Hartree): -460.138494
Free energy at 298.15 K (Hartree): -460.185297
Heat capacity at 298.15 K (cal/mol K): 36.148
Atomization energy at 0 K (kcal/mol): -1802.5221125361
Atomization energy at 298.15 K (kcal/mol): -1813.0297507411
Atomization enthalpy at 298.15 K (kcal/mol): -1823.698658759
Atomization free energy at 298.15 K (kcal/mol): -1675.1534732611