Molecule SMILES: C1COC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 3.38383, 1.18329, 0.89824
Dipole moment mu (Debye): 3.3704
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1193.2723
Zero-point vibrational energy (Hartree): 0.102387
Internal energy at 0 K (Hartree): -436.743745
Internal energy at 298.15 K (Hartree): -436.736231
Enthalpy at 298.15 K (Hartree): -436.735287
Free energy at 298.15 K (Hartree): -436.776174
Heat capacity at 298.15 K (cal/mol K): 27.405
Atomization energy at 0 K (kcal/mol): -1536.5994860611
Atomization energy at 298.15 K (kcal/mol): -1544.327886905
Atomization enthalpy at 298.15 K (kcal/mol): -1552.031814898
Atomization free energy at 298.15 K (kcal/mol): -1440.557351084