Molecule SMILES: NC(=O)C1NCC11CO1
Rotational constants A, B, C (GHz): 2.50454, 1.50337, 1.0753
Dipole moment mu (Debye): 2.6369
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1114.2554
Zero-point vibrational energy (Hartree): 0.135444
Internal energy at 0 K (Hartree): -455.120807
Internal energy at 298.15 K (Hartree): -455.111991
Enthalpy at 298.15 K (Hartree): -455.111046
Free energy at 298.15 K (Hartree): -455.155015
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1623.919873447
Atomization energy at 298.15 K (kcal/mol): -1633.496288296
Atomization enthalpy at 298.15 K (kcal/mol): -1642.978576795
Atomization free energy at 298.15 K (kcal/mol): -1508.629527404