Molecule SMILES: OC1C2C3C4CC2C1N34
Rotational constants A, B, C (GHz): 3.74027, 1.76938, 1.5954
Dipole moment mu (Debye): 2.2692
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 876.9196
Zero-point vibrational energy (Hartree): 0.15185
Internal energy at 0 K (Hartree): -401.921717
Internal energy at 298.15 K (Hartree): -401.915661
Enthalpy at 298.15 K (Hartree): -401.914717
Free energy at 298.15 K (Hartree): -401.951758
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1784.2691307441
Atomization energy at 298.15 K (kcal/mol): -1796.467278195
Atomization enthalpy at 298.15 K (kcal/mol): -1806.543190208
Atomization free energy at 298.15 K (kcal/mol): -1660.242604403