Molecule SMILES: OC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.85659, 1.47212, 1.28695
Dipole moment mu (Debye): 1.3992
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 947.6306
Zero-point vibrational energy (Hartree): 0.130566
Internal energy at 0 K (Hartree): -383.725265
Internal energy at 298.15 K (Hartree): -383.718068
Enthalpy at 298.15 K (Hartree): -383.717124
Free energy at 298.15 K (Hartree): -383.757234
Heat capacity at 298.15 K (cal/mol K): 27.529
Atomization energy at 0 K (kcal/mol): -1577.112722119
Atomization energy at 298.15 K (kcal/mol): -1586.817148804
Atomization enthalpy at 298.15 K (kcal/mol): -1595.707696316
Atomization free energy at 298.15 K (kcal/mol): -1470.160715668