Molecule SMILES: CC1OCCC1(O)C=O
Rotational constants A, B, C (GHz): 2.10154, 1.53693, 1.27288
Dipole moment mu (Debye): 1.8434
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1101.553
Zero-point vibrational energy (Hartree): 0.157119
Internal energy at 0 K (Hartree): -460.175689
Internal energy at 298.15 K (Hartree): -460.166182
Enthalpy at 298.15 K (Hartree): -460.165238
Free energy at 298.15 K (Hartree): -460.210685
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1818.8913123101
Atomization energy at 298.15 K (kcal/mol): -1829.8118514371
Atomization enthalpy at 298.15 K (kcal/mol): -1840.480759455
Atomization free energy at 298.15 K (kcal/mol): -1691.0846717531