Molecule SMILES: C1CC(C1)OC(=O)C=O
Rotational constants A, B, C (GHz): 3.80178, 0.9118, 0.79828
Dipole moment mu (Debye): 2.0487
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1426.9085
Zero-point vibrational energy (Hartree): 0.13435
Internal energy at 0 K (Hartree): -458.983316
Internal energy at 298.15 K (Hartree): -458.974467
Enthalpy at 298.15 K (Hartree): -458.973523
Free energy at 298.15 K (Hartree): -459.018356
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1698.5181433671
Atomization energy at 298.15 K (kcal/mol): -1708.074477928
Atomization enthalpy at 298.15 K (kcal/mol): -1717.557393936
Atomization free energy at 298.15 K (kcal/mol): -1584.110074978