Molecule SMILES: CC1(CO1)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.10475, 1.19483, 1.00554
Dipole moment mu (Debye): 1.6159
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1222.5896
Zero-point vibrational energy (Hartree): 0.146293
Internal energy at 0 K (Hartree): -439.05632
Internal energy at 298.15 K (Hartree): -439.047351
Enthalpy at 298.15 K (Hartree): -439.046407
Free energy at 298.15 K (Hartree): -439.090545
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1732.0578719081
Atomization energy at 298.15 K (kcal/mol): -1742.427458133
Atomization enthalpy at 298.15 K (kcal/mol): -1752.503370146
Atomization free energy at 298.15 K (kcal/mol): -1610.400819551