Molecule SMILES: OC1CC(C1)OC=O
Rotational constants A, B, C (GHz): 7.20618, 0.92348, 0.90665
Dipole moment mu (Debye): 4.3728
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1245.3204
Zero-point vibrational energy (Hartree): 0.129073
Internal energy at 0 K (Hartree): -420.880608
Internal energy at 298.15 K (Hartree): -420.872508
Enthalpy at 298.15 K (Hartree): -420.871563
Free energy at 298.15 K (Hartree): -420.914432
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1537.9159999431
Atomization energy at 298.15 K (kcal/mol): -1547.0531584921
Atomization enthalpy at 298.15 K (kcal/mol): -1555.943078495
Atomization free energy at 298.15 K (kcal/mol): -1431.871999015