Molecule SMILES: O=C1CCC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.04983, 1.1776, 1.0011
Dipole moment mu (Debye): 3.1858
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1164.0557
Zero-point vibrational energy (Hartree): 0.136644
Internal energy at 0 K (Hartree): -421.843037
Internal energy at 298.15 K (Hartree): -421.83545
Enthalpy at 298.15 K (Hartree): -421.834506
Free energy at 298.15 K (Hartree): -421.875306
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1747.1676611191
Atomization energy at 298.15 K (kcal/mol): -1757.5165395471
Atomization enthalpy at 298.15 K (kcal/mol): -1766.999455555
Atomization free energy at 298.15 K (kcal/mol): -1631.2767889631