Molecule SMILES: NC(=O)N1CC2CC2C1
Rotational constants A, B, C (GHz): 3.70733, 1.20346, 1.0026
Dipole moment mu (Debye): 3.8336
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1196.8103
Zero-point vibrational energy (Hartree): 0.161912
Internal energy at 0 K (Hartree): -419.245915
Internal energy at 298.15 K (Hartree): -419.237719
Enthalpy at 298.15 K (Hartree): -419.236775
Free energy at 298.15 K (Hartree): -419.278913
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1838.759502268
Atomization energy at 298.15 K (kcal/mol): -1850.502705694
Atomization enthalpy at 298.15 K (kcal/mol): -1861.171613712
Atomization free energy at 298.15 K (kcal/mol): -1709.594932235