Molecule SMILES: OC12CC3C(OC13)C=C2
Rotational constants A, B, C (GHz): 2.85777, 1.87994, 1.70485
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 870.0973
Zero-point vibrational energy (Hartree): 0.136912
Internal energy at 0 K (Hartree): -421.779026
Internal energy at 298.15 K (Hartree): -421.772309
Enthalpy at 298.15 K (Hartree): -421.771365
Free energy at 298.15 K (Hartree): -421.809572
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1707.00018252
Atomization energy at 298.15 K (kcal/mol): -1717.8949937781
Atomization enthalpy at 298.15 K (kcal/mol): -1727.377909786
Atomization free energy at 298.15 K (kcal/mol): -1590.0281123571