Molecule SMILES: CC(C)N(CC=O)C=O
Rotational constants A, B, C (GHz): 1.7854, 1.1981, 0.88566
Dipole moment mu (Debye): 3.745
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1407.1149
Zero-point vibrational energy (Hartree): 0.167784
Internal energy at 0 K (Hartree): -440.318616
Internal energy at 298.15 K (Hartree): -440.308073
Enthalpy at 298.15 K (Hartree): -440.307129
Free energy at 298.15 K (Hartree): -440.355572
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -1896.3083526581
Atomization energy at 298.15 K (kcal/mol): -1907.467345205
Atomization enthalpy at 298.15 K (kcal/mol): -1918.729249228
Atomization free energy at 298.15 K (kcal/mol): -1762.994065608