Molecule SMILES: CC12CCC(C)(C)C1O2
Rotational constants A, B, C (GHz): 2.77969, 1.31032, 1.24236
Dipole moment mu (Debye): 1.7398
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1190.9497
Zero-point vibrational energy (Hartree): 0.204596
Internal energy at 0 K (Hartree): -388.309297
Internal energy at 298.15 K (Hartree): -388.299845
Enthalpy at 298.15 K (Hartree): -388.2989
Free energy at 298.15 K (Hartree): -388.34256
Heat capacity at 298.15 K (cal/mol K): 37.23
Atomization energy at 0 K (kcal/mol): -2175.3980004801
Atomization energy at 298.15 K (kcal/mol): -2189.9085185961
Atomization enthalpy at 298.15 K (kcal/mol): -2202.948783125
Atomization free energy at 298.15 K (kcal/mol): -2020.2740106261