Molecule SMILES: CN(C)C(CO)C=O
Rotational constants A, B, C (GHz): 2.27891, 1.84427, 1.19482
Dipole moment mu (Debye): 3.3453
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1055.6281
Zero-point vibrational energy (Hartree): 0.163014
Internal energy at 0 K (Hartree): -402.179376
Internal energy at 298.15 K (Hartree): -402.169861
Enthalpy at 298.15 K (Hartree): -402.168916
Free energy at 298.15 K (Hartree): -402.214081
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1712.782050446
Atomization energy at 298.15 K (kcal/mol): -1723.6969419921
Atomization enthalpy at 298.15 K (kcal/mol): -1734.36585001
Atomization free energy at 298.15 K (kcal/mol): -1587.182359042