Molecule SMILES: CNC(=O)N1CCCC1
Rotational constants A, B, C (GHz): 3.79684, 1.01414, 0.83115
Dipole moment mu (Debye): 3.8861
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1427.251
Zero-point vibrational energy (Hartree): 0.184368
Internal energy at 0 K (Hartree): -420.460094
Internal energy at 298.15 K (Hartree): -420.450419
Enthalpy at 298.15 K (Hartree): -420.449475
Free energy at 298.15 K (Hartree): -420.495701
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1972.816132465
Atomization energy at 298.15 K (kcal/mol): -1985.408355568
Atomization enthalpy at 298.15 K (kcal/mol): -1997.263255596
Atomization free energy at 298.15 K (kcal/mol): -1831.917771641