Molecule SMILES: CC(C)C(O)C(N)=O
Rotational constants A, B, C (GHz): 3.04257, 1.45104, 1.31494
Dipole moment mu (Debye): 3.9439
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1043.6346
Zero-point vibrational energy (Hartree): 0.163472
Internal energy at 0 K (Hartree): -402.244731
Internal energy at 298.15 K (Hartree): -402.234984
Enthalpy at 298.15 K (Hartree): -402.23404
Free energy at 298.15 K (Hartree): -402.279118
Heat capacity at 298.15 K (cal/mol K): 35.238
Atomization energy at 0 K (kcal/mol): -1753.7929011411
Atomization energy at 298.15 K (kcal/mol): -1764.562210599
Atomization enthalpy at 298.15 K (kcal/mol): -1775.231746126
Atomization free energy at 298.15 K (kcal/mol): -1627.993661875