Molecule SMILES: CC(C)(C)CNC(=O)N
Rotational constants A, B, C (GHz): 3.07203, 0.88033, 0.82324
Dipole moment mu (Debye): 3.4517
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1537.7503
Zero-point vibrational energy (Hartree): 0.204114
Internal energy at 0 K (Hartree): -421.663739
Internal energy at 298.15 K (Hartree): -421.652571
Enthalpy at 298.15 K (Hartree): -421.651627
Free energy at 298.15 K (Hartree): -421.70029
Heat capacity at 298.15 K (cal/mol K): 41.446
Atomization energy at 0 K (kcal/mol): -2100.2625828561
Atomization energy at 298.15 K (kcal/mol): -2113.6950405101
Atomization enthalpy at 298.15 K (kcal/mol): -2126.7359325481
Atomization free energy at 298.15 K (kcal/mol): -1946.5856287561