Molecule SMILES: CC12CC(C1)C=CCO2
Rotational constants A, B, C (GHz): 2.69588, 1.74253, 1.30077
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1051.2756
Zero-point vibrational energy (Hartree): 0.18371
Internal energy at 0 K (Hartree): -387.080542
Internal energy at 298.15 K (Hartree): -387.072605
Enthalpy at 298.15 K (Hartree): -387.071661
Free energy at 298.15 K (Hartree): -387.112294
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -2032.194799099
Atomization energy at 298.15 K (kcal/mol): -2045.8788878621
Atomization enthalpy at 298.15 K (kcal/mol): -2057.73378789
Atomization free energy at 298.15 K (kcal/mol): -1889.4936049181