Molecule SMILES: NC(=O)C1C2CCCN12
Rotational constants A, B, C (GHz): 2.63254, 1.50049, 1.39776
Dipole moment mu (Debye): 2.2165
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1032.4795
Zero-point vibrational energy (Hartree): 0.161258
Internal energy at 0 K (Hartree): -419.221779
Internal energy at 298.15 K (Hartree): -419.213324
Enthalpy at 298.15 K (Hartree): -419.21238
Free energy at 298.15 K (Hartree): -419.255391
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1823.6139450441
Atomization energy at 298.15 K (kcal/mol): -1835.194623639
Atomization enthalpy at 298.15 K (kcal/mol): -1845.863531657
Atomization free energy at 298.15 K (kcal/mol): -1694.834665537