Molecule SMILES: C1CC23C4OC2C4C3O1
Rotational constants A, B, C (GHz): 3.81052, 1.6461, 1.41657
Dipole moment mu (Debye): 1.6475
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 923.2486
Zero-point vibrational energy (Hartree): 0.137075
Internal energy at 0 K (Hartree): -421.705293
Internal energy at 298.15 K (Hartree): -421.698766
Enthalpy at 298.15 K (Hartree): -421.697821
Free energy at 298.15 K (Hartree): -421.736437
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1660.7320614231
Atomization energy at 298.15 K (kcal/mol): -1671.746099391
Atomization enthalpy at 298.15 K (kcal/mol): -1681.22838789
Atomization free energy at 298.15 K (kcal/mol): -1544.1352416421