Molecule SMILES: CC(C)C(NC=O)C=O
Rotational constants A, B, C (GHz): 1.71649, 1.47323, 0.89938
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1337.3066
Zero-point vibrational energy (Hartree): 0.168535
Internal energy at 0 K (Hartree): -440.326796
Internal energy at 298.15 K (Hartree): -440.316488
Enthalpy at 298.15 K (Hartree): -440.315544
Free energy at 298.15 K (Hartree): -440.362814
Heat capacity at 298.15 K (cal/mol K): 36.484
Atomization energy at 0 K (kcal/mol): -1901.441376278
Atomization energy at 298.15 K (kcal/mol): -1912.74783344
Atomization enthalpy at 298.15 K (kcal/mol): -1924.009737463
Atomization free energy at 298.15 K (kcal/mol): -1767.5384857861