Molecule SMILES: COC1CC(C1)OC=O
Rotational constants A, B, C (GHz): 5.84321, 0.66335, 0.64807
Dipole moment mu (Debye): 4.1491
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1729.1561
Zero-point vibrational energy (Hartree): 0.157112
Internal energy at 0 K (Hartree): -460.161782
Internal energy at 298.15 K (Hartree): -460.152294
Enthalpy at 298.15 K (Hartree): -460.15135
Free energy at 298.15 K (Hartree): -460.197521
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1810.1645446471
Atomization energy at 298.15 K (kcal/mol): -1821.0970064451
Atomization enthalpy at 298.15 K (kcal/mol): -1831.765914463
Atomization free energy at 298.15 K (kcal/mol): -1682.824143277