Molecule SMILES: CC1OC2C(CO)C12C
Rotational constants A, B, C (GHz): 2.19948, 1.28059, 1.08668
Dipole moment mu (Debye): 2.0328
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1257.2793
Zero-point vibrational energy (Hartree): 0.180785
Internal energy at 0 K (Hartree): -424.18271
Internal energy at 298.15 K (Hartree): -424.172986
Enthalpy at 298.15 K (Hartree): -424.172042
Free energy at 298.15 K (Hartree): -424.217018
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -1959.6302858481
Atomization energy at 298.15 K (kcal/mol): -1972.1923885191
Atomization enthalpy at 298.15 K (kcal/mol): -1984.047288547
Atomization free energy at 298.15 K (kcal/mol): -1818.276980999