Molecule SMILES: CC(=O)Nc1ncco1
Rotational constants A, B, C (GHz): 5.01554, 1.00405, 0.84098
Dipole moment mu (Debye): 4.4452
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1310.174
Zero-point vibrational energy (Hartree): 0.112625
Internal energy at 0 K (Hartree): -454.005641
Internal energy at 298.15 K (Hartree): -453.997252
Enthalpy at 298.15 K (Hartree): -453.996308
Free energy at 298.15 K (Hartree): -454.040362
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1551.994791867
Atomization energy at 298.15 K (kcal/mol): -1560.062047571
Atomization enthalpy at 298.15 K (kcal/mol): -1568.358971569
Atomization free energy at 298.15 K (kcal/mol): -1450.397319713