Molecule SMILES: CC1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 3.0129, 1.87042, 1.48931
Dipole moment mu (Debye): 2.7969
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 918.6764
Zero-point vibrational energy (Hartree): 0.153652
Internal energy at 0 K (Hartree): -347.764857
Internal energy at 298.15 K (Hartree): -347.757248
Enthalpy at 298.15 K (Hartree): -347.756304
Free energy at 298.15 K (Hartree): -347.796999
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1738.2902912961
Atomization energy at 298.15 K (kcal/mol): -1749.5139172701
Atomization enthalpy at 298.15 K (kcal/mol): -1759.590456792
Atomization free energy at 298.15 K (kcal/mol): -1618.3319058021