Molecule SMILES: CC(C)C1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.32768, 1.40399, 1.12195
Dipole moment mu (Debye): 2.0512
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1186.9766
Zero-point vibrational energy (Hartree): 0.169119
Internal energy at 0 K (Hartree): -440.309617
Internal energy at 298.15 K (Hartree): -440.299694
Enthalpy at 298.15 K (Hartree): -440.29875
Free energy at 298.15 K (Hartree): -440.344324
Heat capacity at 298.15 K (cal/mol K): 36.977
Atomization energy at 0 K (kcal/mol): -1890.6613991671
Atomization energy at 298.15 K (kcal/mol): -1902.209447294
Atomization enthalpy at 298.15 K (kcal/mol): -1913.471351317
Atomization free energy at 298.15 K (kcal/mol): -1755.935844376