Molecule SMILES: OC1C=CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.40214, 1.55625, 1.24119
Dipole moment mu (Debye): 3.9315
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1039.1066
Zero-point vibrational energy (Hartree): 0.123526
Internal energy at 0 K (Hartree): -437.898532
Internal energy at 298.15 K (Hartree): -437.889964
Enthalpy at 298.15 K (Hartree): -437.88902
Free energy at 298.15 K (Hartree): -437.931543
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1633.3871017301
Atomization energy at 298.15 K (kcal/mol): -1642.2312135761
Atomization enthalpy at 298.15 K (kcal/mol): -1651.121133579
Atomization free energy at 298.15 K (kcal/mol): -1524.339215219