Molecule SMILES: CC(CO)(OC=N)C#N
Rotational constants A, B, C (GHz): 2.5635, 1.11383, 0.95373
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1278.4571
Zero-point vibrational energy (Hartree): 0.133044
Internal energy at 0 K (Hartree): -455.144483
Internal energy at 298.15 K (Hartree): -455.134401
Enthalpy at 298.15 K (Hartree): -455.133457
Free energy at 298.15 K (Hartree): -455.179761
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1638.7767765311
Atomization energy at 298.15 K (kcal/mol): -1647.5587649861
Atomization enthalpy at 298.15 K (kcal/mol): -1657.0416809941
Atomization free energy at 298.15 K (kcal/mol): -1524.157865118