Molecule SMILES: CC12CC(CC3CC13)O2
Rotational constants A, B, C (GHz): 2.52419, 1.91836, 1.42387
Dipole moment mu (Debye): 1.4701
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1004.073
Zero-point vibrational energy (Hartree): 0.184694
Internal energy at 0 K (Hartree): -387.07612
Internal energy at 298.15 K (Hartree): -387.068659
Enthalpy at 298.15 K (Hartree): -387.067715
Free energy at 298.15 K (Hartree): -387.107333
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -2029.4199543011
Atomization energy at 298.15 K (kcal/mol): -2043.4027373481
Atomization enthalpy at 298.15 K (kcal/mol): -2055.257637376
Atomization free energy at 298.15 K (kcal/mol): -1886.3805327691