Molecule SMILES: CCC1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.00056, 1.24189, 1.11381
Dipole moment mu (Debye): 1.2895
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1212.9974
Zero-point vibrational energy (Hartree): 0.182141
Internal energy at 0 K (Hartree): -387.043796
Internal energy at 298.15 K (Hartree): -387.034959
Enthalpy at 298.15 K (Hartree): -387.034015
Free energy at 298.15 K (Hartree): -387.077246
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -2009.1363533851
Atomization energy at 298.15 K (kcal/mol): -2022.2556840481
Atomization enthalpy at 298.15 K (kcal/mol): -2034.110584076
Atomization free energy at 298.15 K (kcal/mol): -1867.5006694861