Molecule SMILES: CC(=O)N1CCC1=NC
Rotational constants A, B, C (GHz): 2.69282, 1.25875, 0.87652
Dipole moment mu (Debye): 3.4607
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1325.5073
Zero-point vibrational energy (Hartree): 0.157816
Internal energy at 0 K (Hartree): -419.241735
Internal energy at 298.15 K (Hartree): -419.231903
Enthalpy at 298.15 K (Hartree): -419.230959
Free energy at 298.15 K (Hartree): -419.277214
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1836.136514648
Atomization energy at 298.15 K (kcal/mol): -1846.85311335
Atomization enthalpy at 298.15 K (kcal/mol): -1857.522021368
Atomization free energy at 298.15 K (kcal/mol): -1708.528794444