Molecule SMILES: CCC1NC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.51733, 1.27589, 0.94776
Dipole moment mu (Debye): 3.7584
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1298.2749
Zero-point vibrational energy (Hartree): 0.170402
Internal energy at 0 K (Hartree): -403.165684
Internal energy at 298.15 K (Hartree): -403.156424
Enthalpy at 298.15 K (Hartree): -403.15548
Free energy at 298.15 K (Hartree): -403.199877
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1937.017999033
Atomization energy at 298.15 K (kcal/mol): -1948.9827131361
Atomization enthalpy at 298.15 K (kcal/mol): -1960.244617159
Atomization free energy at 298.15 K (kcal/mol): -1802.225928288