Molecule SMILES: OC12CC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 4.16817, 1.8728, 1.62445
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 813.1261
Zero-point vibrational energy (Hartree): 0.129857
Internal energy at 0 K (Hartree): -383.69874
Internal energy at 298.15 K (Hartree): -383.691735
Enthalpy at 298.15 K (Hartree): -383.690791
Free energy at 298.15 K (Hartree): -383.72917
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1560.468045894
Atomization energy at 298.15 K (kcal/mol): -1570.292954307
Atomization enthalpy at 298.15 K (kcal/mol): -1579.183501819
Atomization free energy at 298.15 K (kcal/mol): -1452.550303092