Molecule SMILES: CC(CCO)C(N)=O
Rotational constants A, B, C (GHz): 3.4974, 1.00729, 0.92476
Dipole moment mu (Debye): 2.3657
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1305.9645
Zero-point vibrational energy (Hartree): 0.163639
Internal energy at 0 K (Hartree): -402.233111
Internal energy at 298.15 K (Hartree): -402.222852
Enthalpy at 298.15 K (Hartree): -402.221908
Free energy at 298.15 K (Hartree): -402.269722
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1746.5012465611
Atomization energy at 298.15 K (kcal/mol): -1756.949271411
Atomization enthalpy at 298.15 K (kcal/mol): -1767.618806938
Atomization free energy at 298.15 K (kcal/mol): -1622.097587311