Molecule SMILES: CN1CC2NC2C(=O)C1
Rotational constants A, B, C (GHz): 2.38739, 1.65272, 1.09124
Dipole moment mu (Debye): 3.3525
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1128.5408
Zero-point vibrational energy (Hartree): 0.160816
Internal energy at 0 K (Hartree): -419.191163
Internal energy at 298.15 K (Hartree): -419.183048
Enthalpy at 298.15 K (Hartree): -419.182104
Free energy at 298.15 K (Hartree): -419.223846
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1804.4021295
Atomization energy at 298.15 K (kcal/mol): -1816.196161155
Atomization enthalpy at 298.15 K (kcal/mol): -1826.865069173
Atomization free energy at 298.15 K (kcal/mol): -1675.039894132