Molecule SMILES: CC(C)(C)CC(=O)N
Rotational constants A, B, C (GHz): 3.34071, 1.30239, 1.19174
Dipole moment mu (Debye): 3.3959
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1136.3092
Zero-point vibrational energy (Hartree): 0.186012
Internal energy at 0 K (Hartree): -366.314543
Internal energy at 298.15 K (Hartree): -366.304315
Enthalpy at 298.15 K (Hartree): -366.303371
Free energy at 298.15 K (Hartree): -366.350085
Heat capacity at 298.15 K (cal/mol K): 37.496
Atomization energy at 0 K (kcal/mol): -1933.9337922981
Atomization energy at 298.15 K (kcal/mol): -1946.179002924
Atomization enthalpy at 298.15 K (kcal/mol): -1958.034530461
Atomization free energy at 298.15 K (kcal/mol): -1795.7443878271