Molecule SMILES: CC(=O)N1C2COCC12
Rotational constants A, B, C (GHz): 2.69896, 1.57212, 1.43568
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1000.1882
Zero-point vibrational energy (Hartree): 0.147948
Internal energy at 0 K (Hartree): -439.091754
Internal energy at 298.15 K (Hartree): -439.083595
Enthalpy at 298.15 K (Hartree): -439.082651
Free energy at 298.15 K (Hartree): -439.124739
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1754.293025814
Atomization energy at 298.15 K (kcal/mol): -1765.1708943291
Atomization enthalpy at 298.15 K (kcal/mol): -1775.246806342
Atomization free energy at 298.15 K (kcal/mol): -1631.857862297