Molecule SMILES: OC1CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.50673, 2.27299, 2.10369
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 739.805
Zero-point vibrational energy (Hartree): 0.145056
Internal energy at 0 K (Hartree): -363.825244
Internal energy at 298.15 K (Hartree): -363.818973
Enthalpy at 298.15 K (Hartree): -363.818029
Free energy at 298.15 K (Hartree): -363.855283
Heat capacity at 298.15 K (cal/mol K): 25.597
Atomization energy at 0 K (kcal/mol): -1627.5795059351
Atomization energy at 298.15 K (kcal/mol): -1638.753558698
Atomization enthalpy at 298.15 K (kcal/mol): -1648.237102215
Atomization free energy at 298.15 K (kcal/mol): -1512.6788429811