Molecule SMILES: CC(CC(O)C#N)=NO
Rotational constants A, B, C (GHz): 3.60689, 0.79691, 0.70993
Dipole moment mu (Debye): 3.1304
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1544.8975
Zero-point vibrational energy (Hartree): 0.132948
Internal energy at 0 K (Hartree): -455.112387
Internal energy at 298.15 K (Hartree): -455.102116
Enthalpy at 298.15 K (Hartree): -455.101172
Free energy at 298.15 K (Hartree): -455.148932
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1618.6362476671
Atomization energy at 298.15 K (kcal/mol): -1627.299636921
Atomization enthalpy at 298.15 K (kcal/mol): -1636.7825529291
Atomization free energy at 298.15 K (kcal/mol): -1504.812390157