Molecule SMILES: CC1(C)OC2CC12C=O
Rotational constants A, B, C (GHz): 2.60059, 1.41134, 1.21207
Dipole moment mu (Debye): 2.1168
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1112.6007
Zero-point vibrational energy (Hartree): 0.156386
Internal energy at 0 K (Hartree): -423.006607
Internal energy at 298.15 K (Hartree): -422.997629
Enthalpy at 298.15 K (Hartree): -422.996685
Free energy at 298.15 K (Hartree): -423.039776
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -1849.466688335
Atomization energy at 298.15 K (kcal/mol): -1860.7198072321
Atomization enthalpy at 298.15 K (kcal/mol): -1871.38871525
Atomization free energy at 298.15 K (kcal/mol): -1720.769612507