Molecule SMILES: CN(CCO)C=O
Rotational constants A, B, C (GHz): 4.29846, 1.6862, 1.44858
Dipole moment mu (Debye): 3.3262
Isotropic polarizability alpha (Bohr^3): 58.69
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 871.617
Zero-point vibrational energy (Hartree): 0.135855
Internal energy at 0 K (Hartree): -362.930315
Internal energy at 298.15 K (Hartree): -362.922001
Enthalpy at 298.15 K (Hartree): -362.921057
Free energy at 298.15 K (Hartree): -362.963626
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1460.684702259
Atomization energy at 298.15 K (kcal/mol): -1469.686946373
Atomization enthalpy at 298.15 K (kcal/mol): -1478.578121394
Atomization free energy at 298.15 K (kcal/mol): -1356.708343486