Molecule SMILES: CC1(CCC2OC12)C=O
Rotational constants A, B, C (GHz): 2.48034, 1.57391, 1.29526
Dipole moment mu (Debye): 0.9178
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1053.0321
Zero-point vibrational energy (Hartree): 0.158599
Internal energy at 0 K (Hartree): -423.034572
Internal energy at 298.15 K (Hartree): -423.026122
Enthalpy at 298.15 K (Hartree): -423.025178
Free energy at 298.15 K (Hartree): -423.067779
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1867.0149775201
Atomization energy at 298.15 K (kcal/mol): -1878.5994211691
Atomization enthalpy at 298.15 K (kcal/mol): -1889.268329187
Atomization free energy at 298.15 K (kcal/mol): -1738.341747034