Molecule SMILES: CC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.62415, 2.90894, 2.60583
Dipole moment mu (Debye): 1.9418
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 606.9366
Zero-point vibrational energy (Hartree): 0.125723
Internal energy at 0 K (Hartree): -308.451299
Internal energy at 298.15 K (Hartree): -308.445497
Enthalpy at 298.15 K (Hartree): -308.444553
Free energy at 298.15 K (Hartree): -308.480542
Heat capacity at 298.15 K (cal/mol K): 22.811
Atomization energy at 0 K (kcal/mol): -1445.720495136
Atomization energy at 298.15 K (kcal/mol): -1455.411744132
Atomization enthalpy at 298.15 K (kcal/mol): -1463.709923148
Atomization free energy at 298.15 K (kcal/mol): -1346.4410412281