Molecule SMILES: OC12CC3C(C13)C2C=O
Rotational constants A, B, C (GHz): 2.64176, 1.69306, 1.39016
Dipole moment mu (Debye): 2.1936
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 968.8673
Zero-point vibrational energy (Hartree): 0.134869
Internal energy at 0 K (Hartree): -421.777939
Internal energy at 298.15 K (Hartree): -421.770207
Enthalpy at 298.15 K (Hartree): -421.769263
Free energy at 298.15 K (Hartree): -421.810345
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1706.3180802371
Atomization energy at 298.15 K (kcal/mol): -1716.5759698601
Atomization enthalpy at 298.15 K (kcal/mol): -1726.058885868
Atomization free energy at 298.15 K (kcal/mol): -1590.5131768141