Molecule SMILES: CC1CN2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.40639, 1.64628, 1.06477
Dipole moment mu (Debye): 3.5091
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1141.4683
Zero-point vibrational energy (Hartree): 0.161145
Internal energy at 0 K (Hartree): -419.221937
Internal energy at 298.15 K (Hartree): -419.213756
Enthalpy at 298.15 K (Hartree): -419.212811
Free energy at 298.15 K (Hartree): -419.254792
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1823.7130914661
Atomization energy at 298.15 K (kcal/mol): -1835.4657075271
Atomization enthalpy at 298.15 K (kcal/mol): -1846.133988036
Atomization free energy at 298.15 K (kcal/mol): -1694.4587876461