Molecule SMILES: CC(C)(C)CC(=O)NC
Rotational constants A, B, C (GHz): 2.99433, 0.9151, 0.85131
Dipole moment mu (Debye): 3.2986
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1538.0239
Zero-point vibrational energy (Hartree): 0.21472
Internal energy at 0 K (Hartree): -405.598568
Internal energy at 298.15 K (Hartree): -405.587024
Enthalpy at 298.15 K (Hartree): -405.58608
Free energy at 298.15 K (Hartree): -405.635993
Heat capacity at 298.15 K (cal/mol K): 41.765
Atomization energy at 0 K (kcal/mol): -2207.971365161
Atomization energy at 298.15 K (kcal/mol): -2222.057059684
Atomization enthalpy at 298.15 K (kcal/mol): -2235.690947727
Atomization free energy at 298.15 K (kcal/mol): -2048.46547996