Molecule SMILES: OC1C2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.7256, 2.6614, 1.91601
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 756.3536
Zero-point vibrational energy (Hartree): 0.130733
Internal energy at 0 K (Hartree): -383.685171
Internal energy at 298.15 K (Hartree): -383.678392
Enthalpy at 298.15 K (Hartree): -383.677448
Free energy at 298.15 K (Hartree): -383.715527
Heat capacity at 298.15 K (cal/mol K): 27.519
Atomization energy at 0 K (kcal/mol): -1551.9533762731
Atomization energy at 298.15 K (kcal/mol): -1561.92010172
Atomization enthalpy at 298.15 K (kcal/mol): -1570.810649232
Atomization free energy at 298.15 K (kcal/mol): -1443.989197805