Molecule SMILES: CC(=O)NC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.76085, 1.0805, 0.94021
Dipole moment mu (Debye): 1.8304
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1323.3271
Zero-point vibrational energy (Hartree): 0.156291
Internal energy at 0 K (Hartree): -419.263149
Internal energy at 298.15 K (Hartree): -419.252426
Enthalpy at 298.15 K (Hartree): -419.251482
Free energy at 298.15 K (Hartree): -419.299681
Heat capacity at 298.15 K (cal/mol K): 37.768
Atomization energy at 0 K (kcal/mol): -1849.573992374
Atomization energy at 298.15 K (kcal/mol): -1859.731480557
Atomization enthalpy at 298.15 K (kcal/mol): -1870.400388575
Atomization free energy at 298.15 K (kcal/mol): -1722.627039147