Molecule SMILES: OC1C2CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.80689, 1.58676, 1.27468
Dipole moment mu (Debye): 4.3804
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1007.0694
Zero-point vibrational energy (Hartree): 0.137713
Internal energy at 0 K (Hartree): -421.837093
Internal energy at 298.15 K (Hartree): -421.829845
Enthalpy at 298.15 K (Hartree): -421.8289
Free energy at 298.15 K (Hartree): -421.868478
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1743.4377476231
Atomization energy at 298.15 K (kcal/mol): -1753.999351602
Atomization enthalpy at 298.15 K (kcal/mol): -1763.481640101
Atomization free energy at 298.15 K (kcal/mol): -1626.9921575111