Molecule SMILES: CC(C)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.99913, 1.45051, 1.24578
Dipole moment mu (Debye): 5.9683
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1047.9436
Zero-point vibrational energy (Hartree): 0.139789
Internal energy at 0 K (Hartree): -401.042569
Internal energy at 298.15 K (Hartree): -401.033519
Enthalpy at 298.15 K (Hartree): -401.032575
Free energy at 298.15 K (Hartree): -401.076441
Heat capacity at 298.15 K (cal/mol K): 31.545
Atomization energy at 0 K (kcal/mol): -1627.277046597
Atomization energy at 298.15 K (kcal/mol): -1636.7066243401
Atomization enthalpy at 298.15 K (kcal/mol): -1646.190167857
Atomization free energy at 298.15 K (kcal/mol): -1514.525601968