Molecule SMILES: CN1CC(CO)CC1=O
Rotational constants A, B, C (GHz): 2.90546, 1.11713, 0.91985
Dipole moment mu (Debye): 4.0903
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1319.0366
Zero-point vibrational energy (Hartree): 0.171428
Internal energy at 0 K (Hartree): -440.330127
Internal energy at 298.15 K (Hartree): -440.320665
Enthalpy at 298.15 K (Hartree): -440.319721
Free energy at 298.15 K (Hartree): -440.36474
Heat capacity at 298.15 K (cal/mol K): 34.127
Atomization energy at 0 K (kcal/mol): -1903.531608757
Atomization energy at 298.15 K (kcal/mol): -1915.3689385331
Atomization enthalpy at 298.15 K (kcal/mol): -1926.630842556
Atomization free energy at 298.15 K (kcal/mol): -1768.74706812