Molecule SMILES: CC1C2C(CO)OC12C
Rotational constants A, B, C (GHz): 2.57732, 1.24677, 1.03292
Dipole moment mu (Debye): 2.6007
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1263.5169
Zero-point vibrational energy (Hartree): 0.18104
Internal energy at 0 K (Hartree): -424.187265
Internal energy at 298.15 K (Hartree): -424.177704
Enthalpy at 298.15 K (Hartree): -424.17676
Free energy at 298.15 K (Hartree): -424.221414
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -1962.4885893431
Atomization energy at 298.15 K (kcal/mol): -1975.1529759811
Atomization enthalpy at 298.15 K (kcal/mol): -1987.0078760091
Atomization free energy at 298.15 K (kcal/mol): -1821.035510563