Molecule SMILES: CC(C)CCNC(=O)N
Rotational constants A, B, C (GHz): 4.16338, 0.56904, 0.56306
Dipole moment mu (Debye): 3.4908
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 2089.1133
Zero-point vibrational energy (Hartree): 0.20488
Internal energy at 0 K (Hartree): -421.660765
Internal energy at 298.15 K (Hartree): -421.649503
Enthalpy at 298.15 K (Hartree): -421.648559
Free energy at 298.15 K (Hartree): -421.698797
Heat capacity at 298.15 K (cal/mol K): 40.435
Atomization energy at 0 K (kcal/mol): -2098.3963710901
Atomization energy at 298.15 K (kcal/mol): -2111.769842898
Atomization enthalpy at 298.15 K (kcal/mol): -2124.810734936
Atomization free energy at 298.15 K (kcal/mol): -1945.6487578191