Molecule SMILES: CC(C)(C#N)OC(=O)N
Rotational constants A, B, C (GHz): 2.85829, 1.13796, 0.99151
Dipole moment mu (Debye): 2.9464
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1231.4455
Zero-point vibrational energy (Hartree): 0.133338
Internal energy at 0 K (Hartree): -455.207016
Internal energy at 298.15 K (Hartree): -455.196976
Enthalpy at 298.15 K (Hartree): -455.196032
Free energy at 298.15 K (Hartree): -455.241739
Heat capacity at 298.15 K (cal/mol K): 36.09
Atomization energy at 0 K (kcal/mol): -1678.0167968281
Atomization energy at 298.15 K (kcal/mol): -1686.825140661
Atomization enthalpy at 298.15 K (kcal/mol): -1696.308056669
Atomization free energy at 298.15 K (kcal/mol): -1563.04961792