Molecule SMILES: C(C(CO)(C#N)N)O
Rotational constants A, B, C (GHz): 2.73241, 1.6621, 1.32425
Dipole moment mu (Debye): 3.8102
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 964.5763
Zero-point vibrational energy (Hartree): 0.12972
Internal energy at 0 K (Hartree): -417.05005
Internal energy at 298.15 K (Hartree): -417.041047
Enthalpy at 298.15 K (Hartree): -417.040103
Free energy at 298.15 K (Hartree): -417.083324
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1483.367270082
Atomization energy at 298.15 K (kcal/mol): -1491.937160495
Atomization enthalpy at 298.15 K (kcal/mol): -1500.827708007
Atomization free energy at 298.15 K (kcal/mol): -1376.617949038