Molecule SMILES: NC1=CC(=O)N2CC2C1
Rotational constants A, B, C (GHz): 2.66203, 1.60634, 1.06734
Dipole moment mu (Debye): 6.2724
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1098.3167
Zero-point vibrational energy (Hartree): 0.137957
Internal energy at 0 K (Hartree): -418.024902
Internal energy at 298.15 K (Hartree): -418.01706
Enthalpy at 298.15 K (Hartree): -418.016115
Free energy at 298.15 K (Hartree): -418.057537
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1700.414475565
Atomization energy at 298.15 K (kcal/mol): -1710.602711689
Atomization enthalpy at 298.15 K (kcal/mol): -1720.085000188
Atomization free energy at 298.15 K (kcal/mol): -1584.393081537