Molecule SMILES: COCC1(CC1C)C=O
Rotational constants A, B, C (GHz): 2.05356, 1.17818, 0.8573
Dipole moment mu (Debye): 3.5516
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1437.5744
Zero-point vibrational energy (Hartree): 0.179387
Internal energy at 0 K (Hartree): -424.217734
Internal energy at 298.15 K (Hartree): -424.207255
Enthalpy at 298.15 K (Hartree): -424.206311
Free energy at 298.15 K (Hartree): -424.253787
Heat capacity at 298.15 K (cal/mol K): 36.857
Atomization energy at 0 K (kcal/mol): -1981.6081610641
Atomization energy at 298.15 K (kcal/mol): -1993.69649444
Atomization enthalpy at 298.15 K (kcal/mol): -2005.551394468
Atomization free energy at 298.15 K (kcal/mol): -1841.3498594201