Molecule SMILES: CC12C3CC4C3C1OC24
Rotational constants A, B, C (GHz): 2.64423, 2.17257, 1.69857
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 886.9647
Zero-point vibrational energy (Hartree): 0.161578
Internal energy at 0 K (Hartree): -385.838804
Internal energy at 298.15 K (Hartree): -385.832291
Enthalpy at 298.15 K (Hartree): -385.831347
Free energy at 298.15 K (Hartree): -385.869232
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1880.844648371
Atomization energy at 298.15 K (kcal/mol): -1893.6452044621
Atomization enthalpy at 298.15 K (kcal/mol): -1904.31411248
Atomization free energy at 298.15 K (kcal/mol): -1750.6835940461