Molecule SMILES: CC1COC2C(CO)C12
Rotational constants A, B, C (GHz): 2.43015, 1.37358, 1.26402
Dipole moment mu (Debye): 2.8743
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1139.8013
Zero-point vibrational energy (Hartree): 0.183843
Internal energy at 0 K (Hartree): -424.204649
Internal energy at 298.15 K (Hartree): -424.195881
Enthalpy at 298.15 K (Hartree): -424.194937
Free energy at 298.15 K (Hartree): -424.238436
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1973.3972057991
Atomization energy at 298.15 K (kcal/mol): -1986.559207074
Atomization enthalpy at 298.15 K (kcal/mol): -1998.414107102
Atomization free energy at 298.15 K (kcal/mol): -1831.716968761