Molecule SMILES: COC(=O)C(C)N
Rotational constants A, B, C (GHz): 4.81876, 1.79181, 1.50749
Dipole moment mu (Debye): 2.0557
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 856.831
Zero-point vibrational energy (Hartree): 0.135627
Internal energy at 0 K (Hartree): -362.941781
Internal energy at 298.15 K (Hartree): -362.933249
Enthalpy at 298.15 K (Hartree): -362.932304
Free energy at 298.15 K (Hartree): -362.974805
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1467.879720453
Atomization energy at 298.15 K (kcal/mol): -1476.745167605
Atomization enthalpy at 298.15 K (kcal/mol): -1485.635715117
Atomization free energy at 298.15 K (kcal/mol): -1363.723266597