Molecule SMILES: CCC1(COC=O)CO1
Rotational constants A, B, C (GHz): 2.81247, 0.96725, 0.88688
Dipole moment mu (Debye): 4.8608
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1398.4987
Zero-point vibrational energy (Hartree): 0.156751
Internal energy at 0 K (Hartree): -460.165392
Internal energy at 298.15 K (Hartree): -460.155656
Enthalpy at 298.15 K (Hartree): -460.154712
Free energy at 298.15 K (Hartree): -460.201141
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1812.4298521371
Atomization energy at 298.15 K (kcal/mol): -1823.2066917031
Atomization enthalpy at 298.15 K (kcal/mol): -1833.8755997211
Atomization free energy at 298.15 K (kcal/mol): -1685.095725857