Molecule SMILES: OC1(CC1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.16723, 1.33063, 1.19725
Dipole moment mu (Debye): 2.9373
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1117.2417
Zero-point vibrational energy (Hartree): 0.170655
Internal energy at 0 K (Hartree): -403.044049
Internal energy at 298.15 K (Hartree): -403.035616
Enthalpy at 298.15 K (Hartree): -403.034672
Free energy at 298.15 K (Hartree): -403.077544
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1860.690941818
Atomization energy at 298.15 K (kcal/mol): -1873.174605864
Atomization enthalpy at 298.15 K (kcal/mol): -1884.436509887
Atomization free energy at 298.15 K (kcal/mol): -1725.4608697911