Molecule SMILES: CNC(=O)N1CC1
Rotational constants A, B, C (GHz): 6.52104, 1.77825, 1.51661
Dipole moment mu (Debye): 2.8746
Isotropic polarizability alpha (Bohr^3): 59.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 822.9582
Zero-point vibrational energy (Hartree): 0.125167
Internal energy at 0 K (Hartree): -341.842686
Internal energy at 298.15 K (Hartree): -341.834953
Enthalpy at 298.15 K (Hartree): -341.834009
Free energy at 298.15 K (Hartree): -341.875755
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1393.768397517
Atomization energy at 298.15 K (kcal/mol): -1402.246671616
Atomization enthalpy at 298.15 K (kcal/mol): -1410.544850632
Atomization free energy at 298.15 K (kcal/mol): -1296.273579205