Molecule SMILES: CCC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.65411, 1.51194, 1.21354
Dipole moment mu (Debye): 4.0856
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1030.6973
Zero-point vibrational energy (Hartree): 0.156119
Internal energy at 0 K (Hartree): -381.180649
Internal energy at 298.15 K (Hartree): -381.172715
Enthalpy at 298.15 K (Hartree): -381.171771
Free energy at 298.15 K (Hartree): -381.213074
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1701.6525508221
Atomization energy at 298.15 K (kcal/mol): -1712.670981353
Atomization enthalpy at 298.15 K (kcal/mol): -1722.747520875
Atomization free energy at 298.15 K (kcal/mol): -1581.255536537