Molecule SMILES: CC12CC3CC(O1)C3C2
Rotational constants A, B, C (GHz): 3.06283, 1.69061, 1.65912
Dipole moment mu (Debye): 1.4093
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 956.9654
Zero-point vibrational energy (Hartree): 0.185538
Internal energy at 0 K (Hartree): -387.106285
Internal energy at 298.15 K (Hartree): -387.099323
Enthalpy at 298.15 K (Hartree): -387.098379
Free energy at 298.15 K (Hartree): -387.136987
Heat capacity at 298.15 K (cal/mol K): 30.144
Atomization energy at 0 K (kcal/mol): -2048.3487632861
Atomization energy at 298.15 K (kcal/mol): -2062.6446733241
Atomization enthalpy at 298.15 K (kcal/mol): -2074.499573352
Atomization free energy at 298.15 K (kcal/mol): -1904.9886846551