Molecule SMILES: OC12C3C1C1C3CCC21
Rotational constants A, B, C (GHz): 2.90075, 1.86406, 1.57417
Dipole moment mu (Debye): 1.3003
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 920.9278
Zero-point vibrational energy (Hartree): 0.161677
Internal energy at 0 K (Hartree): -385.848287
Internal energy at 298.15 K (Hartree): -385.841452
Enthalpy at 298.15 K (Hartree): -385.840508
Free energy at 298.15 K (Hartree): -385.879085
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1886.7953162181
Atomization energy at 298.15 K (kcal/mol): -1899.393814411
Atomization enthalpy at 298.15 K (kcal/mol): -1910.062722429
Atomization free energy at 298.15 K (kcal/mol): -1756.866440223