Molecule SMILES: OC1CC2(CCO2)C=C1
Rotational constants A, B, C (GHz): 4.02064, 1.07885, 1.00695
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1232.1426
Zero-point vibrational energy (Hartree): 0.15986
Internal energy at 0 K (Hartree): -423.015964
Internal energy at 298.15 K (Hartree): -423.007765
Enthalpy at 298.15 K (Hartree): -423.006821
Free energy at 298.15 K (Hartree): -423.049319
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1855.3382900481
Atomization energy at 298.15 K (kcal/mol): -1867.0802384561
Atomization enthalpy at 298.15 K (kcal/mol): -1877.749146474
Atomization free energy at 298.15 K (kcal/mol): -1726.7579308941