Molecule SMILES: C1C2CC=C3COCC123
Rotational constants A, B, C (GHz): 3.11728, 1.66985, 1.25955
Dipole moment mu (Debye): 1.5234
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1022.8122
Zero-point vibrational energy (Hartree): 0.16176
Internal energy at 0 K (Hartree): -385.882272
Internal energy at 298.15 K (Hartree): -385.875116
Enthalpy at 298.15 K (Hartree): -385.874172
Free energy at 298.15 K (Hartree): -385.91371
Heat capacity at 298.15 K (cal/mol K): 28.904
Atomization energy at 0 K (kcal/mol): -1908.1212095831
Atomization energy at 298.15 K (kcal/mol): -1920.5182773871
Atomization enthalpy at 298.15 K (kcal/mol): -1931.187185405
Atomization free energy at 298.15 K (kcal/mol): -1778.5939393481