Molecule SMILES: CCNC(=O)NC1CC1
Rotational constants A, B, C (GHz): 4.46002, 0.74078, 0.71692
Dipole moment mu (Debye): 3.3349
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1693.6075
Zero-point vibrational energy (Hartree): 0.182375
Internal energy at 0 K (Hartree): -420.433589
Internal energy at 298.15 K (Hartree): -420.423419
Enthalpy at 298.15 K (Hartree): -420.422475
Free energy at 298.15 K (Hartree): -420.469838
Heat capacity at 298.15 K (cal/mol K): 36.609
Atomization energy at 0 K (kcal/mol): -1956.18400642
Atomization energy at 298.15 K (kcal/mol): -1968.465612568
Atomization enthalpy at 298.15 K (kcal/mol): -1980.320512596
Atomization free energy at 298.15 K (kcal/mol): -1815.688506374