Molecule SMILES: O=C1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 5.30964, 1.54088, 1.30823
Dipole moment mu (Debye): 2.9461
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 895.4116
Zero-point vibrational energy (Hartree): 0.107226
Internal energy at 0 K (Hartree): -382.552117
Internal energy at 298.15 K (Hartree): -382.545545
Enthalpy at 298.15 K (Hartree): -382.5446
Free energy at 298.15 K (Hartree): -382.583048
Heat capacity at 298.15 K (cal/mol K): 24.987
Atomization energy at 0 K (kcal/mol): -1468.8034137011
Atomization energy at 298.15 K (kcal/mol): -1477.1229280231
Atomization enthalpy at 298.15 K (kcal/mol): -1484.826856016
Atomization free energy at 298.15 K (kcal/mol): -1374.57101468