Molecule SMILES: CCNC(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.7475, 0.87002, 0.7462
Dipole moment mu (Debye): 3.6741
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1590.1047
Zero-point vibrational energy (Hartree): 0.182873
Internal energy at 0 K (Hartree): -420.433917
Internal energy at 298.15 K (Hartree): -420.423893
Enthalpy at 298.15 K (Hartree): -420.422949
Free energy at 298.15 K (Hartree): -420.470607
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1956.389829372
Atomization energy at 298.15 K (kcal/mol): -1968.763051834
Atomization enthalpy at 298.15 K (kcal/mol): -1980.617951862
Atomization free energy at 298.15 K (kcal/mol): -1816.171060795