Molecule SMILES: C1OC2C1C1C3CC1C23
Rotational constants A, B, C (GHz): 4.10608, 1.56009, 1.46964
Dipole moment mu (Debye): 1.7577
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 947.0005
Zero-point vibrational energy (Hartree): 0.163014
Internal energy at 0 K (Hartree): -385.829789
Internal energy at 298.15 K (Hartree): -385.823662
Enthalpy at 298.15 K (Hartree): -385.822718
Free energy at 298.15 K (Hartree): -385.860083
Heat capacity at 298.15 K (cal/mol K): 26.196
Atomization energy at 0 K (kcal/mol): -1875.1876547361
Atomization energy at 298.15 K (kcal/mol): -1888.2304293011
Atomization enthalpy at 298.15 K (kcal/mol): -1898.899337319
Atomization free energy at 298.15 K (kcal/mol): -1744.942514205