Molecule SMILES: CC1C2CC(C2)C1C=O
Rotational constants A, B, C (GHz): 2.64932, 1.43783, 1.15616
Dipole moment mu (Debye): 3.0011
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1139.2353
Zero-point vibrational energy (Hartree): 0.183733
Internal energy at 0 K (Hartree): -387.091818
Internal energy at 298.15 K (Hartree): -387.083579
Enthalpy at 298.15 K (Hartree): -387.082635
Free energy at 298.15 K (Hartree): -387.12496
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -2039.2705905831
Atomization energy at 298.15 K (kcal/mol): -2052.7651716281
Atomization enthalpy at 298.15 K (kcal/mol): -2064.620071656
Atomization free energy at 298.15 K (kcal/mol): -1897.4416339121