Molecule SMILES: OC12COCC1CC=C2
Rotational constants A, B, C (GHz): 2.23947, 1.9036, 1.42417
Dipole moment mu (Debye): 2.2793
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 991.8582
Zero-point vibrational energy (Hartree): 0.161318
Internal energy at 0 K (Hartree): -423.040527
Internal energy at 298.15 K (Hartree): -423.032931
Enthalpy at 298.15 K (Hartree): -423.031987
Free energy at 298.15 K (Hartree): -423.072575
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1870.7517936151
Atomization energy at 298.15 K (kcal/mol): -1882.8721299501
Atomization enthalpy at 298.15 K (kcal/mol): -1893.541037968
Atomization free energy at 298.15 K (kcal/mol): -1741.351280198