Molecule SMILES: CN(C)C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.4844, 1.20341, 1.051
Dipole moment mu (Debye): 3.5131
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 1214.6884
Zero-point vibrational energy (Hartree): 0.120499
Internal energy at 0 K (Hartree): -475.051696
Internal energy at 298.15 K (Hartree): -475.041422
Enthalpy at 298.15 K (Hartree): -475.040478
Free energy at 298.15 K (Hartree): -475.088104
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1592.823037443
Atomization energy at 298.15 K (kcal/mol): -1600.595991426
Atomization enthalpy at 298.15 K (kcal/mol): -1609.485911429
Atomization free energy at 298.15 K (kcal/mol): -1485.650775333