Molecule SMILES: CC1(O)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.65222, 2.1528, 1.85728
Dipole moment mu (Debye): 1.1553
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 795.4208
Zero-point vibrational energy (Hartree): 0.15387
Internal energy at 0 K (Hartree): -347.750862
Internal energy at 298.15 K (Hartree): -347.743839
Enthalpy at 298.15 K (Hartree): -347.742895
Free energy at 298.15 K (Hartree): -347.781361
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1729.508302841
Atomization energy at 298.15 K (kcal/mol): -1741.099649089
Atomization enthalpy at 298.15 K (kcal/mol): -1751.176188611
Atomization free energy at 298.15 K (kcal/mol): -1608.51892006