Molecule SMILES: O=CC1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.49018, 1.6606, 1.2391
Dipole moment mu (Debye): 5.1461
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1027.362
Zero-point vibrational energy (Hartree): 0.134539
Internal energy at 0 K (Hartree): -421.807553
Internal energy at 298.15 K (Hartree): -421.799342
Enthalpy at 298.15 K (Hartree): -421.798398
Free energy at 298.15 K (Hartree): -421.840688
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1724.9011317631
Atomization energy at 298.15 K (kcal/mol): -1734.8584445751
Atomization enthalpy at 298.15 K (kcal/mol): -1744.341360583
Atomization free energy at 298.15 K (kcal/mol): -1609.5536824011