Molecule SMILES: CC(C=O)N1CC(O)C1
Rotational constants A, B, C (GHz): 3.29617, 0.92483, 0.79264
Dipole moment mu (Debye): 1.9336
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1454.7528
Zero-point vibrational energy (Hartree): 0.168532
Internal energy at 0 K (Hartree): -440.260285
Internal energy at 298.15 K (Hartree): -440.250539
Enthalpy at 298.15 K (Hartree): -440.249595
Free energy at 298.15 K (Hartree): -440.29569
Heat capacity at 298.15 K (cal/mol K): 35.132
Atomization energy at 0 K (kcal/mol): -1859.7051251791
Atomization energy at 298.15 K (kcal/mol): -1871.364242399
Atomization enthalpy at 298.15 K (kcal/mol): -1882.626146422
Atomization free energy at 298.15 K (kcal/mol): -1725.41757167