Molecule SMILES: CC(C)CN(C=O)C=O
Rotational constants A, B, C (GHz): 2.77265, 0.94596, 0.81621
Dipole moment mu (Debye): 5.8746
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1478.2595
Zero-point vibrational energy (Hartree): 0.168213
Internal energy at 0 K (Hartree): -440.332015
Internal energy at 298.15 K (Hartree): -440.321665
Enthalpy at 298.15 K (Hartree): -440.320721
Free energy at 298.15 K (Hartree): -440.368045
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -1904.7163457491
Atomization energy at 298.15 K (kcal/mol): -1915.9964475331
Atomization enthalpy at 298.15 K (kcal/mol): -1927.258351556
Atomization free energy at 298.15 K (kcal/mol): -1770.820985365