Molecule SMILES: OC12CN3C4CC1C2C34
Rotational constants A, B, C (GHz): 3.18142, 1.8408, 1.61341
Dipole moment mu (Debye): 2.142
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 885.2648
Zero-point vibrational energy (Hartree): 0.150723
Internal energy at 0 K (Hartree): -401.929529
Internal energy at 298.15 K (Hartree): -401.923035
Enthalpy at 298.15 K (Hartree): -401.922091
Free energy at 298.15 K (Hartree): -401.959854
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1789.171231052
Atomization energy at 298.15 K (kcal/mol): -1801.094529561
Atomization enthalpy at 298.15 K (kcal/mol): -1811.170441574
Atomization free energy at 298.15 K (kcal/mol): -1665.322917267