Molecule SMILES: CC1CC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.69986, 2.19682, 1.38465
Dipole moment mu (Debye): 3.4836
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 903.9577
Zero-point vibrational energy (Hartree): 0.128683
Internal energy at 0 K (Hartree): -383.725153
Internal energy at 298.15 K (Hartree): -383.717427
Enthalpy at 298.15 K (Hartree): -383.716483
Free energy at 298.15 K (Hartree): -383.757288
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1577.042441111
Atomization energy at 298.15 K (kcal/mol): -1586.414915535
Atomization enthalpy at 298.15 K (kcal/mol): -1595.305463047
Atomization free energy at 298.15 K (kcal/mol): -1470.1946011541