Molecule SMILES: COC1CC11OCC1=O
Rotational constants A, B, C (GHz): 2.77052, 1.22694, 1.1133
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1163.8268
Zero-point vibrational energy (Hartree): 0.133106
Internal energy at 0 K (Hartree): -458.921734
Internal energy at 298.15 K (Hartree): -458.91292
Enthalpy at 298.15 K (Hartree): -458.911976
Free energy at 298.15 K (Hartree): -458.95568
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1659.8748841291
Atomization energy at 298.15 K (kcal/mol): -1669.4531815051
Atomization enthalpy at 298.15 K (kcal/mol): -1678.936097513
Atomization free energy at 298.15 K (kcal/mol): -1544.780320894