Molecule SMILES: CC(O)C(=O)C1CN1C
Rotational constants A, B, C (GHz): 3.0063, 1.02062, 0.96603
Dipole moment mu (Debye): 1.9315
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1337.8356
Zero-point vibrational energy (Hartree): 0.168601
Internal energy at 0 K (Hartree): -440.270484
Internal energy at 298.15 K (Hartree): -440.260606
Enthalpy at 298.15 K (Hartree): -440.259662
Free energy at 298.15 K (Hartree): -440.305584
Heat capacity at 298.15 K (cal/mol K): 36.114
Atomization energy at 0 K (kcal/mol): -1866.1050894701
Atomization energy at 298.15 K (kcal/mol): -1877.681375502
Atomization enthalpy at 298.15 K (kcal/mol): -1888.943279525
Atomization free energy at 298.15 K (kcal/mol): -1731.626145716