Molecule SMILES: NC1(CC(O)C=C1)C#N
Rotational constants A, B, C (GHz): 3.3413, 1.1848, 1.12396
Dipole moment mu (Debye): 5.3745
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1126.5842
Zero-point vibrational energy (Hartree): 0.136757
Internal energy at 0 K (Hartree): -418.015667
Internal energy at 298.15 K (Hartree): -418.007097
Enthalpy at 298.15 K (Hartree): -418.006152
Free energy at 298.15 K (Hartree): -418.048612
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1694.61942995
Atomization energy at 298.15 K (kcal/mol): -1704.350839522
Atomization enthalpy at 298.15 K (kcal/mol): -1713.833128021
Atomization free energy at 298.15 K (kcal/mol): -1578.792563712