Molecule SMILES: C1C=C(CC(=O)O1)C#N
Rotational constants A, B, C (GHz): 3.41043, 1.16036, 0.87504
Dipole moment mu (Debye): 3.3666
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1213.7313
Zero-point vibrational energy (Hartree): 0.101434
Internal energy at 0 K (Hartree): -436.740964
Internal energy at 298.15 K (Hartree): -436.733054
Enthalpy at 298.15 K (Hartree): -436.732109
Free energy at 298.15 K (Hartree): -436.774895
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1534.8543835321
Atomization energy at 298.15 K (kcal/mol): -1542.3342908121
Atomization enthalpy at 298.15 K (kcal/mol): -1550.037591296
Atomization free energy at 298.15 K (kcal/mol): -1439.7547670731