Molecule SMILES: CC1CCNC(=O)N1
Rotational constants A, B, C (GHz): 3.25452, 1.83122, 1.23308
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 984.0066
Zero-point vibrational energy (Hartree): 0.156577
Internal energy at 0 K (Hartree): -381.184301
Internal energy at 298.15 K (Hartree): -381.17648
Enthalpy at 298.15 K (Hartree): -381.175536
Free energy at 298.15 K (Hartree): -381.216444
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1703.94421369
Atomization energy at 298.15 K (kcal/mol): -1715.0335527381
Atomization enthalpy at 298.15 K (kcal/mol): -1725.11009226
Atomization free energy at 298.15 K (kcal/mol): -1583.3702418671