Molecule SMILES: CC12CCC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.19211, 1.8618, 1.64356
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 966.7316
Zero-point vibrational energy (Hartree): 0.160309
Internal energy at 0 K (Hartree): -423.055548
Internal energy at 298.15 K (Hartree): -423.047589
Enthalpy at 298.15 K (Hartree): -423.046645
Free energy at 298.15 K (Hartree): -423.087765
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1880.1776063041
Atomization energy at 298.15 K (kcal/mol): -1892.0701568721
Atomization enthalpy at 298.15 K (kcal/mol): -1902.7390648901
Atomization free energy at 298.15 K (kcal/mol): -1750.8831419081