Molecule SMILES: NC1(C=CCC1O)C#N
Rotational constants A, B, C (GHz): 2.30466, 1.53407, 1.24972
Dipole moment mu (Debye): 4.2026
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1063.6829
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -418.020383
Internal energy at 298.15 K (Hartree): -418.011691
Enthalpy at 298.15 K (Hartree): -418.010747
Free energy at 298.15 K (Hartree): -418.053972
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -1697.578762394
Atomization energy at 298.15 K (kcal/mol): -1707.233615868
Atomization enthalpy at 298.15 K (kcal/mol): -1716.716531876
Atomization free energy at 298.15 K (kcal/mol): -1582.156011952