Molecule SMILES: CC(C(N)=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.16731, 1.24368, 1.13604
Dipole moment mu (Debye): 3.2536
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1288.2506
Zero-point vibrational energy (Hartree): 0.214679
Internal energy at 0 K (Hartree): -405.600106
Internal energy at 298.15 K (Hartree): -405.588648
Enthalpy at 298.15 K (Hartree): -405.587704
Free energy at 298.15 K (Hartree): -405.636121
Heat capacity at 298.15 K (cal/mol K): 42.794
Atomization energy at 0 K (kcal/mol): -2208.936474003
Atomization energy at 298.15 K (kcal/mol): -2223.0761343
Atomization enthalpy at 298.15 K (kcal/mol): -2236.710022343
Atomization free energy at 298.15 K (kcal/mol): -2048.545801112