Molecule SMILES: CC12OC3C1CC23
Rotational constants A, B, C (GHz): 4.46072, 3.31114, 2.50814
Dipole moment mu (Debye): 1.7406
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 596.9693
Zero-point vibrational energy (Hartree): 0.124878
Internal energy at 0 K (Hartree): -308.430606
Internal energy at 298.15 K (Hartree): -308.424815
Enthalpy at 298.15 K (Hartree): -308.42387
Free energy at 298.15 K (Hartree): -308.459767
Heat capacity at 298.15 K (cal/mol K): 23.03
Atomization energy at 0 K (kcal/mol): -1432.735451399
Atomization energy at 298.15 K (kcal/mol): -1442.433602994
Atomization enthalpy at 298.15 K (kcal/mol): -1450.731154501
Atomization free energy at 298.15 K (kcal/mol): -1333.404541753