Molecule SMILES: CC(CO)OC(=N)C#N
Rotational constants A, B, C (GHz): 2.86028, 0.96518, 0.80323
Dipole moment mu (Debye): 2.3514
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1417.1204
Zero-point vibrational energy (Hartree): 0.134231
Internal energy at 0 K (Hartree): -455.153734
Internal energy at 298.15 K (Hartree): -455.143968
Enthalpy at 298.15 K (Hartree): -455.143024
Free energy at 298.15 K (Hartree): -455.189115
Heat capacity at 298.15 K (cal/mol K): 34.33
Atomization energy at 0 K (kcal/mol): -1644.5818622901
Atomization energy at 298.15 K (kcal/mol): -1653.562143589
Atomization enthalpy at 298.15 K (kcal/mol): -1663.045059597
Atomization free energy at 298.15 K (kcal/mol): -1530.0275843041