Molecule SMILES: CCC1NC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.48957, 1.29108, 0.94769
Dipole moment mu (Debye): 5.1317
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1277.6617
Zero-point vibrational energy (Hartree): 0.159091
Internal energy at 0 K (Hartree): -419.201203
Internal energy at 298.15 K (Hartree): -419.192083
Enthalpy at 298.15 K (Hartree): -419.191139
Free energy at 298.15 K (Hartree): -419.235374
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1810.7023198601
Atomization energy at 298.15 K (kcal/mol): -1821.8657049701
Atomization enthalpy at 298.15 K (kcal/mol): -1832.534612988
Atomization free energy at 298.15 K (kcal/mol): -1682.273817884