Molecule SMILES: CC12CC(O1)C2C1CO1
Rotational constants A, B, C (GHz): 3.14004, 1.22254, 1.04628
Dipole moment mu (Debye): 2.4972
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1199.6449
Zero-point vibrational energy (Hartree): 0.15789
Internal energy at 0 K (Hartree): -422.93784
Internal energy at 298.15 K (Hartree): -422.929568
Enthalpy at 298.15 K (Hartree): -422.928624
Free energy at 298.15 K (Hartree): -422.970943
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1806.3147769321
Atomization energy at 298.15 K (kcal/mol): -1818.0109171831
Atomization enthalpy at 298.15 K (kcal/mol): -1828.6798252011
Atomization free energy at 298.15 K (kcal/mol): -1677.57628551