Molecule SMILES: OC1CC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.07059, 1.53253, 1.38065
Dipole moment mu (Debye): 3.0285
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 957.3749
Zero-point vibrational energy (Hartree): 0.149514
Internal energy at 0 K (Hartree): -401.831028
Internal energy at 298.15 K (Hartree): -401.824369
Enthalpy at 298.15 K (Hartree): -401.823425
Free energy at 298.15 K (Hartree): -401.861795
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1727.3609670431
Atomization energy at 298.15 K (kcal/mol): -1739.1807265671
Atomization enthalpy at 298.15 K (kcal/mol): -1749.25663858
Atomization free energy at 298.15 K (kcal/mol): -1603.790012236