Molecule SMILES: CC(C)(CCO)NC=O
Rotational constants A, B, C (GHz): 3.71636, 0.77464, 0.75099
Dipole moment mu (Debye): 3.2019
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1590.4022
Zero-point vibrational energy (Hartree): 0.191702
Internal energy at 0 K (Hartree): -441.510527
Internal energy at 298.15 K (Hartree): -441.499478
Enthalpy at 298.15 K (Hartree): -441.498533
Free energy at 298.15 K (Hartree): -441.546609
Heat capacity at 298.15 K (cal/mol K): 39.91
Atomization energy at 0 K (kcal/mol): -2016.3916124431
Atomization energy at 298.15 K (kcal/mol): -2029.0101909241
Atomization enthalpy at 298.15 K (kcal/mol): -2041.4574594481
Atomization free energy at 298.15 K (kcal/mol): -1869.1579207551