Molecule SMILES: CC(C)CC(=O)NC
Rotational constants A, B, C (GHz): 4.4793, 0.97381, 0.95002
Dipole moment mu (Debye): 3.2493
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1361.6878
Zero-point vibrational energy (Hartree): 0.186852
Internal energy at 0 K (Hartree): -366.310724
Internal energy at 298.15 K (Hartree): -366.300368
Enthalpy at 298.15 K (Hartree): -366.299424
Free energy at 298.15 K (Hartree): -366.347213
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1931.537335427
Atomization energy at 298.15 K (kcal/mol): -1943.702224901
Atomization enthalpy at 298.15 K (kcal/mol): -1955.557752438
Atomization free energy at 298.15 K (kcal/mol): -1793.942181979