Molecule SMILES: CN1CC2NC2CC1=O
Rotational constants A, B, C (GHz): 2.93941, 1.47585, 1.05273
Dipole moment mu (Debye): 3.929
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1140.2593
Zero-point vibrational energy (Hartree): 0.161547
Internal energy at 0 K (Hartree): -419.221857
Internal energy at 298.15 K (Hartree): -419.213549
Enthalpy at 298.15 K (Hartree): -419.212605
Free energy at 298.15 K (Hartree): -419.255208
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1823.662890746
Atomization energy at 298.15 K (kcal/mol): -1835.335813164
Atomization enthalpy at 298.15 K (kcal/mol): -1846.004721182
Atomization free energy at 298.15 K (kcal/mol): -1694.71983139