Molecule SMILES: CC1=CCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.32973, 1.86292, 1.12653
Dipole moment mu (Debye): 3.4901
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1071.278
Zero-point vibrational energy (Hartree): 0.134647
Internal energy at 0 K (Hartree): -421.84086
Internal energy at 298.15 K (Hartree): -421.832572
Enthalpy at 298.15 K (Hartree): -421.831628
Free energy at 298.15 K (Hartree): -421.873805
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1745.8015740261
Atomization energy at 298.15 K (kcal/mol): -1755.7105686451
Atomization enthalpy at 298.15 K (kcal/mol): -1765.1934846531
Atomization free energy at 298.15 K (kcal/mol): -1630.3348979541