Molecule SMILES: CC1(CO)NCC1=O
Rotational constants A, B, C (GHz): 3.03414, 1.63058, 1.49341
Dipole moment mu (Debye): 1.7072
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 931.4943
Zero-point vibrational energy (Hartree): 0.140722
Internal energy at 0 K (Hartree): -400.987327
Internal energy at 298.15 K (Hartree): -400.978775
Enthalpy at 298.15 K (Hartree): -400.97783
Free energy at 298.15 K (Hartree): -401.020284
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1592.612194419
Atomization energy at 298.15 K (kcal/mol): -1602.354271644
Atomization enthalpy at 298.15 K (kcal/mol): -1611.837187652
Atomization free energy at 298.15 K (kcal/mol): -1479.286579055