Molecule SMILES: CC1COC2(CO)CC12
Rotational constants A, B, C (GHz): 3.85205, 1.08448, 0.9679
Dipole moment mu (Debye): 2.5388
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1291.1041
Zero-point vibrational energy (Hartree): 0.182732
Internal energy at 0 K (Hartree): -424.215483
Internal energy at 298.15 K (Hartree): -424.206505
Enthalpy at 298.15 K (Hartree): -424.205561
Free energy at 298.15 K (Hartree): -424.249068
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1980.1956383051
Atomization energy at 298.15 K (kcal/mol): -1993.22586269
Atomization enthalpy at 298.15 K (kcal/mol): -2005.080762718
Atomization free energy at 298.15 K (kcal/mol): -1838.3886444491