Molecule SMILES: COC(CC=O)C1CN1
Rotational constants A, B, C (GHz): 2.60794, 0.98674, 0.76925
Dipole moment mu (Debye): 2.4458
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1483.4234
Zero-point vibrational energy (Hartree): 0.168166
Internal energy at 0 K (Hartree): -440.245834
Internal energy at 298.15 K (Hartree): -440.235671
Enthalpy at 298.15 K (Hartree): -440.234726
Free energy at 298.15 K (Hartree): -440.282244
Heat capacity at 298.15 K (cal/mol K): 35.237
Atomization energy at 0 K (kcal/mol): -1850.6369926201
Atomization energy at 298.15 K (kcal/mol): -1862.0344385871
Atomization enthalpy at 298.15 K (kcal/mol): -1873.295715101
Atomization free energy at 298.15 K (kcal/mol): -1716.9800856561