Molecule SMILES: C1C=C(CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.37928, 1.16238, 0.87434
Dipole moment mu (Debye): 3.7268
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.1116
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 1223.4166
Zero-point vibrational energy (Hartree): 0.100276
Internal energy at 0 K (Hartree): -436.701394
Internal energy at 298.15 K (Hartree): -436.693181
Enthalpy at 298.15 K (Hartree): -436.692237
Free energy at 298.15 K (Hartree): -436.735492
Heat capacity at 298.15 K (cal/mol K): 28.104
Atomization energy at 0 K (kcal/mol): -1510.023852402
Atomization energy at 298.15 K (kcal/mol): -1517.313624455
Atomization enthalpy at 298.15 K (kcal/mol): -1525.017552448
Atomization free energy at 298.15 K (kcal/mol): -1415.0290299461