Molecule SMILES: CC1(OC1C#N)C=O
Rotational constants A, B, C (GHz): 4.6924, 1.29613, 1.20604
Dipole moment mu (Debye): 1.7829
Isotropic polarizability alpha (Bohr^3): 60.58
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 974.174
Zero-point vibrational energy (Hartree): 0.092602
Internal energy at 0 K (Hartree): -398.59676
Internal energy at 298.15 K (Hartree): -398.588733
Enthalpy at 298.15 K (Hartree): -398.587789
Free energy at 298.15 K (Hartree): -398.629475
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1348.2131266441
Atomization energy at 298.15 K (kcal/mol): -1354.730435118
Atomization enthalpy at 298.15 K (kcal/mol): -1361.841994615
Atomization free energy at 298.15 K (kcal/mol): -1261.477577646