Molecule SMILES: NC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 4.62554, 1.23969, 1.11176
Dipole moment mu (Debye): 4.079
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1089.0987
Zero-point vibrational energy (Hartree): 0.143953
Internal energy at 0 K (Hartree): -397.19123
Internal energy at 298.15 K (Hartree): -397.182938
Enthalpy at 298.15 K (Hartree): -397.181994
Free energy at 298.15 K (Hartree): -397.224261
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1559.688052207
Atomization energy at 298.15 K (kcal/mol): -1569.592654263
Atomization enthalpy at 298.15 K (kcal/mol): -1579.07619778
Atomization free energy at 298.15 K (kcal/mol): -1446.048682343