Molecule SMILES: CC(O)C(C#N)N(C)C
Rotational constants A, B, C (GHz): 1.84305, 1.43855, 1.09397
Dipole moment mu (Debye): 4.284
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1254.9944
Zero-point vibrational energy (Hartree): 0.180026
Internal energy at 0 K (Hartree): -420.402176
Internal energy at 298.15 K (Hartree): -420.39123
Enthalpy at 298.15 K (Hartree): -420.390286
Free energy at 298.15 K (Hartree): -420.437919
Heat capacity at 298.15 K (cal/mol K): 39.101
Atomization energy at 0 K (kcal/mol): -1936.472066203
Atomization energy at 298.15 K (kcal/mol): -1948.2667253671
Atomization enthalpy at 298.15 K (kcal/mol): -1960.121625395
Atomization free energy at 298.15 K (kcal/mol): -1795.6590466031