Molecule SMILES: CC(C)(C)C1NC1C=O
Rotational constants A, B, C (GHz): 2.58196, 1.10058, 0.97231
Dipole moment mu (Debye): 3.1295
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1341.8667
Zero-point vibrational energy (Hartree): 0.191636
Internal energy at 0 K (Hartree): -404.338569
Internal energy at 298.15 K (Hartree): -404.328335
Enthalpy at 298.15 K (Hartree): -404.327391
Free energy at 298.15 K (Hartree): -404.373846
Heat capacity at 298.15 K (cal/mol K): 38.245
Atomization energy at 0 K (kcal/mol): -2045.162272584
Atomization energy at 298.15 K (kcal/mol): -2058.292898409
Atomization enthalpy at 298.15 K (kcal/mol): -2070.740794442
Atomization free energy at 298.15 K (kcal/mol): -1897.6794598231