Molecule SMILES: CC1(O)C2CC3CC2C13
Rotational constants A, B, C (GHz): 3.11682, 1.63487, 1.40064
Dipole moment mu (Debye): 1.2557
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1012.2997
Zero-point vibrational energy (Hartree): 0.18417
Internal energy at 0 K (Hartree): -387.057857
Internal energy at 298.15 K (Hartree): -387.050286
Enthalpy at 298.15 K (Hartree): -387.049342
Free energy at 298.15 K (Hartree): -387.089169
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -2017.9597574341
Atomization energy at 298.15 K (kcal/mol): -2031.8735144911
Atomization enthalpy at 298.15 K (kcal/mol): -2043.728414519
Atomization free energy at 298.15 K (kcal/mol): -1874.982459293