Molecule SMILES: NC(=O)C1CCC2NC12
Rotational constants A, B, C (GHz): 3.23805, 1.27263, 1.11605
Dipole moment mu (Debye): 4.1824
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1135.7516
Zero-point vibrational energy (Hartree): 0.162246
Internal energy at 0 K (Hartree): -419.235392
Internal energy at 298.15 K (Hartree): -419.227268
Enthalpy at 298.15 K (Hartree): -419.226324
Free energy at 298.15 K (Hartree): -419.268551
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1832.156225061
Atomization energy at 298.15 K (kcal/mol): -1843.944609135
Atomization enthalpy at 298.15 K (kcal/mol): -1854.613517153
Atomization free energy at 298.15 K (kcal/mol): -1703.092683977