Molecule SMILES: CC1CCOC(=O)O1
Rotational constants A, B, C (GHz): 3.32199, 1.93289, 1.29328
Dipole moment mu (Debye): 5.7842
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 927.0245
Zero-point vibrational energy (Hartree): 0.131133
Internal energy at 0 K (Hartree): -420.931599
Internal energy at 298.15 K (Hartree): -420.924163
Enthalpy at 298.15 K (Hartree): -420.923219
Free energy at 298.15 K (Hartree): -420.96376
Heat capacity at 298.15 K (cal/mol K): 27.122
Atomization energy at 0 K (kcal/mol): -1569.9133113621
Atomization energy at 298.15 K (kcal/mol): -1579.467135887
Atomization enthalpy at 298.15 K (kcal/mol): -1588.3576833991
Atomization free energy at 298.15 K (kcal/mol): -1462.825762967