Molecule SMILES: CC1C2CC2C(C)C1=O
Rotational constants A, B, C (GHz): 2.24461, 1.75623, 1.15752
Dipole moment mu (Debye): 2.6526
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1134.1211
Zero-point vibrational energy (Hartree): 0.182468
Internal energy at 0 K (Hartree): -387.122619
Internal energy at 298.15 K (Hartree): -387.113767
Enthalpy at 298.15 K (Hartree): -387.112823
Free energy at 298.15 K (Hartree): -387.155896
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -2058.5984952921
Atomization energy at 298.15 K (kcal/mol): -2071.7084133201
Atomization enthalpy at 298.15 K (kcal/mol): -2083.563313348
Atomization free energy at 298.15 K (kcal/mol): -1916.8542523361