Molecule SMILES: COC(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.67526, 1.19734, 0.97677
Dipole moment mu (Debye): 1.9426
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1275.4152
Zero-point vibrational energy (Hartree): 0.156575
Internal energy at 0 K (Hartree): -460.131848
Internal energy at 298.15 K (Hartree): -460.122214
Enthalpy at 298.15 K (Hartree): -460.12127
Free energy at 298.15 K (Hartree): -460.167255
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1791.3806902411
Atomization energy at 298.15 K (kcal/mol): -1802.221535725
Atomization enthalpy at 298.15 K (kcal/mol): -1812.890443743
Atomization free energy at 298.15 K (kcal/mol): -1663.831955883