Molecule SMILES: CC1(O)C2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.24268, 1.84413, 1.57084
Dipole moment mu (Debye): 1.1335
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1005.0213
Zero-point vibrational energy (Hartree): 0.181319
Internal energy at 0 K (Hartree): -387.047165
Internal energy at 298.15 K (Hartree): -387.038498
Enthalpy at 298.15 K (Hartree): -387.037554
Free energy at 298.15 K (Hartree): -387.07942
Heat capacity at 298.15 K (cal/mol K): 35.105
Atomization energy at 0 K (kcal/mol): -2011.2504312061
Atomization energy at 298.15 K (kcal/mol): -2024.476438399
Atomization enthalpy at 298.15 K (kcal/mol): -2036.331338427
Atomization free energy at 298.15 K (kcal/mol): -1868.864874052